1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C26H21N5O2 — CID 57400429

IUPAC1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESO=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C26H21N5O2/c32-24(18-12-11-17-15-23-25(33)27-13-6-14-30(23)22(17)16-18)29-26-28-20-9-4-5-10-21(20)31(26)19-7-2-1-3-8-19/h1-5,7-12,15-16H,6,13-14H2,(H,27,33)(H,28,29,32)
InChIKeyYARFNYLGLQVPEB-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.37
Rot. Bonds3

About 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57400429) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57400429
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESO=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C26H21N5O2/c32-24(18-12-11-17-15-23-25(33)27-13-6-14-30(23)22(17)16-18)29-26-28-20-9-4-5-10-21(20)31(26)19-7-2-1-3-8-19/h1-5,7-12,15-16H,6,13-14H2,(H,27,33)(H,28,29,32)
InChIKeyYARFNYLGLQVPEB-UHFFFAOYSA-N
XLogP4.37
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57400429) is 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is O=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is YARFNYLGLQVPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c32-24(18-12-11-17-15-23-25(33)27-13-6-14-30(23)22(17)16-18)29-26-28-20-9-4-5-10-21(20)31(26)19-7-2-1-3-8-19/h1-5,7-12,15-16H,6,13-14H2,(H,27,33)(H,28,29,32).
What are the key properties of 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(1-phenylbenzimidazol-2-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57400429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).