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

C22H18N4O2 — CID 57392456

IUPAC1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESO=C(Nc1ccc2ccccc2n1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C22H18N4O2/c27-21(25-20-9-8-14-4-1-2-5-17(14)24-20)16-7-6-15-12-19-22(28)23-10-3-11-26(19)18(15)13-16/h1-2,4-9,12-13H,3,10-11H2,(H,23,28)(H,24,25,27)
InChIKeyWBSLEWFFUMKPFM-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.58
Rot. Bonds2

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

1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57392456) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound Name1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57392456
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESO=C(Nc1ccc2ccccc2n1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C22H18N4O2/c27-21(25-20-9-8-14-4-1-2-5-17(14)24-20)16-7-6-15-12-19-22(28)23-10-3-11-26(19)18(15)13-16/h1-2,4-9,12-13H,3,10-11H2,(H,23,28)(H,24,25,27)
InChIKeyWBSLEWFFUMKPFM-UHFFFAOYSA-N
XLogP3.58
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of 1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57392456) is 1-oxo-N-quinolin-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-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for 1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is O=C(Nc1ccc2ccccc2n1)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is WBSLEWFFUMKPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c27-21(25-20-9-8-14-4-1-2-5-17(14)24-20)16-7-6-15-12-19-22(28)23-10-3-11-26(19)18(15)13-16/h1-2,4-9,12-13H,3,10-11H2,(H,23,28)(H,24,25,27).
What are the key properties of 1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57392456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).