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

C20H18N4O3 — CID 57392346

IUPACN-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESNC(=O)c1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C20H18N4O3/c21-18(25)14-4-1-2-5-15(14)23-19(26)13-7-6-12-10-17-20(27)22-8-3-9-24(17)16(12)11-13/h1-2,4-7,10-11H,3,8-9H2,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyUTARVXNWFXWXPH-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.13
Rot. Bonds3

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

N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57392346) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57392346
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESNC(=O)c1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C20H18N4O3/c21-18(25)14-4-1-2-5-15(14)23-19(26)13-7-6-12-10-17-20(27)22-8-3-9-24(17)16(12)11-13/h1-2,4-7,10-11H,3,8-9H2,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyUTARVXNWFXWXPH-UHFFFAOYSA-N
XLogP2.13
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57392346) is N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is NC(=O)c1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is UTARVXNWFXWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c21-18(25)14-4-1-2-5-15(14)23-19(26)13-7-6-12-10-17-20(27)22-8-3-9-24(17)16(12)11-13/h1-2,4-7,10-11H,3,8-9H2,(H2,21,25)(H,22,27)(H,23,26).
What are the key properties of N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57392346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).