N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide

C22H31N3O2 — CID 119046202

IUPACN-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
SMILESO=C(NC1CCN(C(=O)C2CCCCC2)C1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C22H31N3O2/c26-21(19-7-6-16-8-11-23-12-9-18(16)14-19)24-20-10-13-25(15-20)22(27)17-4-2-1-3-5-17/h6-7,14,17,20,23H,1-5,8-13,15H2,(H,24,26)
InChIKeyGWAIIWXDIUXBPS-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.29
Rot. Bonds3

About N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide

N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide (PubChem CID 119046202) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
PubChem CID119046202
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
SMILESO=C(NC1CCN(C(=O)C2CCCCC2)C1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C22H31N3O2/c26-21(19-7-6-16-8-11-23-12-9-18(16)14-19)24-20-10-13-25(15-20)22(27)17-4-2-1-3-5-17/h6-7,14,17,20,23H,1-5,8-13,15H2,(H,24,26)
InChIKeyGWAIIWXDIUXBPS-UHFFFAOYSA-N
XLogP2.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 126780268
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3-methyl-2-oxo-1H-benzimidazole-5-carboxamide
CID 127642059
5-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119163910
3,4-dichloro-N-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 110866994
N-(1-cyclopropylsulfonylpiperidin-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 119046205
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-4-(1,2,4-oxadiazol-3-yl)benzamide
CID 126795752
5-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 120550990
N-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 47116639
N-piperidin-4-yl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489063
3-cyano-N-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 95051706
3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
CID 120550986

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The IUPAC name of N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide (CID 119046202) is N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide.
What is the SMILES notation for N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The canonical SMILES for N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide is O=C(NC1CCN(C(=O)C2CCCCC2)C1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The InChIKey is GWAIIWXDIUXBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21(19-7-6-16-8-11-23-12-9-18(16)14-19)24-20-10-13-25(15-20)22(27)17-4-2-1-3-5-17/h6-7,14,17,20,23H,1-5,8-13,15H2,(H,24,26).
What are the key properties of N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide is sourced from PubChem (CID 119046202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).