4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide

C27H25ClN2O3 — CID 93120863

IUPAC4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H25ClN2O3/c1-17-27(32)30(24-8-4-6-18-5-2-3-7-23(18)24)16-20-15-22(13-14-25(20)33-17)29-26(31)19-9-11-21(28)12-10-19/h2-3,5,7,9-15,17,24H,4,6,8,16H2,1H3,(H,29,31)/t17-,24+/m1/s1
InChIKeyVTGVYOKJGOLYON-OSPHWJPCSA-N
MW460.96 g/mol
LogP5.78
Rot. Bonds3

About 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide

4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93120863) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID93120863
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H25ClN2O3/c1-17-27(32)30(24-8-4-6-18-5-2-3-7-23(18)24)16-20-15-22(13-14-25(20)33-17)29-26(31)19-9-11-21(28)12-10-19/h2-3,5,7,9-15,17,24H,4,6,8,16H2,1H3,(H,29,31)/t17-,24+/m1/s1
InChIKeyVTGVYOKJGOLYON-OSPHWJPCSA-N
XLogP5.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
CID 93121808
2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93120879
2-(4-fluorophenyl)-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93120833
N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120871
N-[(2S)-2-methyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120870
N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
CID 42804140
[2-[[(2R)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 93124045
1-(3-chlorophenyl)-3-[3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
CID 93121895
1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93121889
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121227
N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93120863) is 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide is C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN([C@H]2CCCc3ccccc32)C1=O.
What is the InChIKey of 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is VTGVYOKJGOLYON-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-17-27(32)30(24-8-4-6-18-5-2-3-7-23(18)24)16-20-15-22(13-14-25(20)33-17)29-26(31)19-9-11-21(28)12-10-19/h2-3,5,7,9-15,17,24H,4,6,8,16H2,1H3,(H,29,31)/t17-,24+/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide?
4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 460.96 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93120863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).