N-[6-Chloro-2,4,8,18,22-pentaazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-12-yl]-2-{1-[(3-methylisoxazol-4-yl)carbonyl]piperidin-4-yl}acetamide bis(trifluoroacetate)

HCID 86636213
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Basic information

Standard SMILES
Cc1nocc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey
AHMABRAUNDSCQP-UHFFFAOYSA-N
Molecular formula
C33H31ClF6N8O7
Average molar mass
801.1 g/mol
Monoisotopic mass
800.190842

Names & identifiers

Preferred name
N-[6-Chloro-2,4,8,18,22-pentaazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-12-yl]-2-{1-[(3-methylisoxazol-4-yl)carbonyl]piperidin-4-yl}acetamide bis(trifluoroacetate)
IUPAC
N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-(3-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

Names & synonyms

N-[6-Chloro-2,4,8,18,22-pentaazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-12-yl]-2-{1-[(3-methylisoxazol-4-yl)carbonyl]piperidin-4-yl}acetamide bis(trifluoroacetate)SCHEMBL4357840

Database identifiers

PubChem CID
86636213

Properties

Computed structural properties

Topological polar surface area
213 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
19
Rotatable bonds
4
Heavy atoms
55

Related reactions

1 records
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Linked notes

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N-[6-Chloro-2,4,8,18,22-pentaazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-12-yl]-2-{1-[(3-methylisoxazol-4-yl)carbonyl]piperidin-4-yl}acetamide bis(trifluoroacetate) (HCID 86636213)｜Huagongshe