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4-(3-ethoxyphenyl)-N-(4-fluorobenzyl)-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide

HCID 46340656
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Basic information

CAS
1029720-76-0
Standard SMILES
CCOc1cccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCCC4)c1
InChIKey
QYYMKJQAMBYWAS-UHFFFAOYSA-N
Molecular formula
C30H30FN3O2S
Average molar mass
515.6 g/mol
Monoisotopic mass
515.20427654

Names & identifiers

Preferred name
4-(3-ethoxyphenyl)-N-(4-fluorobenzyl)-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide
IUPAC
7-(3-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

Names & synonyms

1029720-76-04-(3-ethoxyphenyl)-N-(4-fluorobenzyl)-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide4-(3-Ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamideDTXSID301101622AKOS001550063AKOS0217948167-(3-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

Database identifiers

CAS
1029720-76-0
PubChem CID
46340656
DTXSID
DTXSID301101622

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
74.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
37
Formal charge
0
Complexity
780

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