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

C20H19N3O3 — CID 57392345

IUPACN-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C20H19N3O3/c1-26-18-6-3-2-5-15(18)22-19(24)14-8-7-13-11-17-20(25)21-9-4-10-23(17)16(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,25)(H,22,24)
InChIKeyLUYLGHWQUPWABZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.04
Rot. Bonds3

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

N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57392345) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57392345
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C20H19N3O3/c1-26-18-6-3-2-5-15(18)22-19(24)14-8-7-13-11-17-20(25)21-9-4-10-23(17)16(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,25)(H,22,24)
InChIKeyLUYLGHWQUPWABZ-UHFFFAOYSA-N
XLogP3.04
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57392345) is N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is COc1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is LUYLGHWQUPWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-18-6-3-2-5-15(18)22-19(24)14-8-7-13-11-17-20(25)21-9-4-10-23(17)16(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57392345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).