N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

C22H26N2O3 — CID 95715552

IUPACN-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(C2CCCCCC2)C1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C22H26N2O3/c25-21-14-18(15-24(21)19-8-3-1-2-4-9-19)23-22(26)17-11-12-27-20-10-6-5-7-16(20)13-17/h5-7,10-13,18-19H,1-4,8-9,14-15H2,(H,23,26)/t18-/m0/s1
InChIKeyNZMVQNKLDMXONZ-SFHVURJKSA-N
MW366.46 g/mol
LogP3.42
Rot. Bonds3

About N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide (PubChem CID 95715552) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
PubChem CID95715552
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(C2CCCCCC2)C1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C22H26N2O3/c25-21-14-18(15-24(21)19-8-3-1-2-4-9-19)23-22(26)17-11-12-27-20-10-6-5-7-16(20)13-17/h5-7,10-13,18-19H,1-4,8-9,14-15H2,(H,23,26)/t18-/m0/s1
InChIKeyNZMVQNKLDMXONZ-SFHVURJKSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-1-benzoxepine-4-carboxamide
CID 16648766
N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
CID 95718742
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-oxidopyridin-1-ium-4-carboxamide
CID 45228021
5-bromo-N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 95969243
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 71789232
N-[(3R)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 42463239
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-piperidin-1-ylacetamide
CID 45251324
N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]naphthalene-1-carboxamide
CID 95985176
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-methyl-1H-indazole-3-carboxamide
CID 56894877
N-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 138992055
N-cyclohexyl-2H-chromene-3-carboxamide
CID 9043314
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-phenylurea
CID 110747922

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide (CID 95715552) is N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide is O=C(N[C@H]1CC(=O)N(C2CCCCCC2)C1)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is NZMVQNKLDMXONZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-21-14-18(15-24(21)19-8-3-1-2-4-9-19)23-22(26)17-11-12-27-20-10-6-5-7-16(20)13-17/h5-7,10-13,18-19H,1-4,8-9,14-15H2,(H,23,26)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 95715552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).