2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide

C22H22N4O3 — CID 130350216

IUPAC2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
SMILESNC1CC(C(=O)N=O)=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N1
InChIInChI=1S/C22H22N4O3/c23-20-13-18(21(27)25-29)12-17-11-16(7-8-19(17)24-20)14-3-5-15(6-4-14)22(28)26-9-1-2-10-26/h3-8,11-12,20,24H,1-2,9-10,13,23H2
InChIKeyPHGJMBKVIQQKKU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.37
Rot. Bonds3

About 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide

2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide (PubChem CID 130350216) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
PubChem CID130350216
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
SMILESNC1CC(C(=O)N=O)=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N1
InChIInChI=1S/C22H22N4O3/c23-20-13-18(21(27)25-29)12-17-11-16(7-8-19(17)24-20)14-3-5-15(6-4-14)22(28)26-9-1-2-10-26/h3-8,11-12,20,24H,1-2,9-10,13,23H2
InChIKeyPHGJMBKVIQQKKU-UHFFFAOYSA-N
XLogP3.37
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminodiazenyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 129058392
2-(aminodiazenyl)-N,N-bis(2-methylpropyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058389
ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 130350237
2-(aminodiazenyl)-N-butan-2-yl-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 129058408
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 170210159
(4-aminoazepan-1-yl)-[3-(4-fluorophenyl)phenyl]methanone
CID 56906994
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228856
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide (CID 130350216) is 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide is NC1CC(C(=O)N=O)=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N1.
What is the InChIKey of 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
The InChIKey is PHGJMBKVIQQKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-20-13-18(21(27)25-29)12-17-11-16(7-8-19(17)24-20)14-3-5-15(6-4-14)22(28)26-9-1-2-10-26/h3-8,11-12,20,24H,1-2,9-10,13,23H2.
What are the key properties of 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide?
2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 130350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).