4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

C27H32ClFN2O4 — CID 69488867

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)NC1CCCCC1
InChIInChI=1S/C27H32ClFN2O4/c1-16(2)25-27(33)31(15-17-9-10-18(28)13-22(17)29)24(26(32)30-19-7-5-4-6-8-19)21-12-11-20(34-3)14-23(21)35-25/h9-14,16,19,24-25H,4-8,15H2,1-3H3,(H,30,32)
InChIKeyJEQNDIDSRPHGBF-UHFFFAOYSA-N
MW503.01 g/mol
LogP5.42
Rot. Bonds6

About 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69488867) has the molecular formula C27H32ClFN2O4 and a molecular weight of 503.01 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69488867
Molecular FormulaC27H32ClFN2O4
Molecular Weight503.01 g/mol
Exact Mass502.20
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)NC1CCCCC1
InChIInChI=1S/C27H32ClFN2O4/c1-16(2)25-27(33)31(15-17-9-10-18(28)13-22(17)29)24(26(32)30-19-7-5-4-6-8-19)21-12-11-20(34-3)14-23(21)35-25/h9-14,16,19,24-25H,4-8,15H2,1-3H3,(H,30,32)
InChIKeyJEQNDIDSRPHGBF-UHFFFAOYSA-N
XLogP5.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide with MolForge

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Related Compounds

N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69489266
4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057781
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
N-cyclohexyl-8-(diethylamino)-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
CID 11214744
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145
4-[(2,6-difluorophenyl)methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057794
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1343432
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049
2-(5-chloro-2-methoxyanilino)-N-cyclohexylpropanamide
CID 43083885
(2S)-N-cyclohexyl-2-(2,4-dimethoxyanilino)propanamide
CID 92717913
(2R)-N-cyclohexyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100516508
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132616054

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (CID 69488867) is 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)NC1CCCCC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is JEQNDIDSRPHGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O4/c1-16(2)25-27(33)31(15-17-9-10-18(28)13-22(17)29)24(26(32)30-19-7-5-4-6-8-19)21-12-11-20(34-3)14-23(21)35-25/h9-14,16,19,24-25H,4-8,15H2,1-3H3,(H,30,32).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 503.01 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69488867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).