7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

C22H29ClN2O3 — CID 69488421

IUPAC7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)NC2CCCCC2)N(C2CCC2)C1=O
InChIInChI=1S/C22H29ClN2O3/c1-2-18-22(27)25(16-9-6-10-16)20(17-13-14(23)11-12-19(17)28-18)21(26)24-15-7-4-3-5-8-15/h11-13,15-16,18,20H,2-10H2,1H3,(H,24,26)
InChIKeyYCNVLZZIKDELOK-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.38
Rot. Bonds4

About 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69488421) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69488421
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)NC2CCCCC2)N(C2CCC2)C1=O
InChIInChI=1S/C22H29ClN2O3/c1-2-18-22(27)25(16-9-6-10-16)20(17-13-14(23)11-12-19(17)28-18)21(26)24-15-7-4-3-5-8-15/h11-13,15-16,18,20H,2-10H2,1H3,(H,24,26)
InChIKeyYCNVLZZIKDELOK-UHFFFAOYSA-N
XLogP4.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide with MolForge

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Related Compounds

7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
CID 11420539
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121828
(2R)-5-chloro-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006571
N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 110830582
2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide
CID 4294196
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121016
N-cyclohexyl-2-[6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 3227630
7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide
CID 69488885
4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69488867

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (CID 69488421) is 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is CCC1Oc2ccc(Cl)cc2C(C(=O)NC2CCCCC2)N(C2CCC2)C1=O.
What is the InChIKey of 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is YCNVLZZIKDELOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-2-18-22(27)25(16-9-6-10-16)20(17-13-14(23)11-12-19(17)28-18)21(26)24-15-7-4-3-5-8-15/h11-13,15-16,18,20H,2-10H2,1H3,(H,24,26).
What are the key properties of 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 404.94 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69488421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).