2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid

C28H35ClN2O4 — CID 167296951

IUPAC2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc(C(CC(=O)NC)C(=O)O)cc2N(CC2CCC2)C1
InChIInChI=1S/C28H35ClN2O4/c1-3-5-19-12-22(29)9-10-23(19)21-16-31(15-18-6-4-7-18)25-13-20(8-11-26(25)35-17-21)24(28(33)34)14-27(32)30-2/h8-13,18,21,24H,3-7,14-17H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyUGCODTOQKPZXHH-UHFFFAOYSA-N
MW499.05 g/mol
LogP5.38
Rot. Bonds9

About 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid

2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid (PubChem CID 167296951) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid
PubChem CID167296951
Molecular FormulaC28H35ClN2O4
Molecular Weight499.05 g/mol
Exact Mass498.23
IUPAC Name2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc(C(CC(=O)NC)C(=O)O)cc2N(CC2CCC2)C1
InChIInChI=1S/C28H35ClN2O4/c1-3-5-19-12-22(29)9-10-23(19)21-16-31(15-18-6-4-7-18)25-13-20(8-11-26(25)35-17-21)24(28(33)34)14-27(32)30-2/h8-13,18,21,24H,3-7,14-17H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyUGCODTOQKPZXHH-UHFFFAOYSA-N
XLogP5.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid
CID 153341120
2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane
CID 153341119
3-[3-(4-chloro-2-propylphenyl)-5-hex-5-enyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 139476834
methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate
CID 139477015
3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane
CID 142532757
2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid
CID 167296946
(E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol
CID 167297070
3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 142532423
3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 142442954
3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 145026188
3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 157040420
6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide
CID 142532820

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid (CID 167296951) is 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid is CCCc1cc(Cl)ccc1C1COc2ccc(C(CC(=O)NC)C(=O)O)cc2N(CC2CCC2)C1.
What is the InChIKey of 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is UGCODTOQKPZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-3-5-19-12-22(29)9-10-23(19)21-16-31(15-18-6-4-7-18)25-13-20(8-11-26(25)35-17-21)24(28(33)34)14-27(32)30-2/h8-13,18,21,24H,3-7,14-17H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid?
2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 499.05 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-propylphenyl)-5-(cyclobutylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 167296951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).