N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide

C21H20ClN3O3 — CID 10222482

IUPACN-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide
SMILESCOc1ccc(NC(=O)C(=O)c2c3n(c4ccccc24)CCNCC3)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-28-18-7-6-13(12-15(18)22)24-21(27)20(26)19-14-4-2-3-5-16(14)25-11-10-23-9-8-17(19)25/h2-7,12,23H,8-11H2,1H3,(H,24,27)
InChIKeyZWHSIHKXJHABOS-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.27
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide (PubChem CID 10222482) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide
PubChem CID10222482
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide
SMILESCOc1ccc(NC(=O)C(=O)c2c3n(c4ccccc24)CCNCC3)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-28-18-7-6-13(12-15(18)22)24-21(27)20(26)19-14-4-2-3-5-16(14)25-11-10-23-9-8-17(19)25/h2-7,12,23H,8-11H2,1H3,(H,24,27)
InChIKeyZWHSIHKXJHABOS-UHFFFAOYSA-N
XLogP3.27
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;molecular hydrogen
CID 159693724
N-(3-chloro-4-methoxyphenyl)-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide
CID 119915267
N-(3-fluoro-4-methoxyphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 43381036
N-(3-chloro-4-methoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47779782
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39767925
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108501193
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperidine-4-carboxamide
CID 63127333
N-(3-chloro-4-methoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 86997374
N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(piperidine-1-carbonyl)quinolin-1-yl]acetamide
CID 17251065
N-(3-chloro-4-methoxyphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 42912246
N-(3-chloro-4-methoxyphenyl)-2-piperidin-4-ylacetamide;hydrochloride
CID 119675615

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide (CID 10222482) is N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide is COc1ccc(NC(=O)C(=O)c2c3n(c4ccccc24)CCNCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide?
The InChIKey is ZWHSIHKXJHABOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-18-7-6-13(12-15(18)22)24-21(27)20(26)19-14-4-2-3-5-16(14)25-11-10-23-9-8-17(19)25/h2-7,12,23H,8-11H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide has a molecular weight of 397.86 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide is sourced from PubChem (CID 10222482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).