7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one

C25H26ClNO3 — CID 67661167

IUPAC7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(C2OCC(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12
InChIInChI=1S/C25H26ClNO3/c1-25(2,3)15-27-21-11-9-16(26)13-20(21)24(30-14-23(27)28)19-10-12-22(29-4)18-8-6-5-7-17(18)19/h5-13,24H,14-15H2,1-4H3
InChIKeyBLHCTJLKYXUMKD-UHFFFAOYSA-N
MW423.94 g/mol
LogP6.00
Rot. Bonds3

About 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one

7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one (PubChem CID 67661167) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
PubChem CID67661167
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(C2OCC(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12
InChIInChI=1S/C25H26ClNO3/c1-25(2,3)15-27-21-11-9-16(26)13-20(21)24(30-14-23(27)28)19-10-12-22(29-4)18-8-6-5-7-17(18)19/h5-13,24H,14-15H2,1-4H3
InChIKeyBLHCTJLKYXUMKD-UHFFFAOYSA-N
XLogP6.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one with MolForge

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Related Compounds

1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67762678
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile
CID 57283688
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 67762453
(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one
CID 142103216
(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
CID 143456052
(2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 67762826
[(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid
CID 139716136
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67661159
5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903454
4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid
CID 151809060

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one (CID 67661167) is 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one is COc1ccc(C2OCC(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12.
What is the InChIKey of 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is BLHCTJLKYXUMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-25(2,3)15-27-21-11-9-16(26)13-20(21)24(30-14-23(27)28)19-10-12-22(29-4)18-8-6-5-7-17(18)19/h5-13,24H,14-15H2,1-4H3.
What are the key properties of 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one?
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 423.94 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 67661167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).