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

C27H29ClN2O4 — CID 67661159

IUPAC2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCNc1ccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12
InChIInChI=1S/C27H29ClN2O4/c1-27(2,3)15-30-22-12-9-16(28)13-20(22)25(34-23(26(30)33)14-24(31)32)19-10-11-21(29-4)18-8-6-5-7-17(18)19/h5-13,23,25,29H,14-15H2,1-4H3,(H,31,32)/t23-,25-/m1/s1
InChIKeyMMKFMVZSIMYJJI-ILBGXUMGSA-N
MW480.99 g/mol
LogP5.88
Rot. Bonds5

About 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

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 (PubChem CID 67661159) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID67661159
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCNc1ccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12
InChIInChI=1S/C27H29ClN2O4/c1-27(2,3)15-30-22-12-9-16(28)13-20(22)25(34-23(26(30)33)14-24(31)32)19-10-11-21(29-4)18-8-6-5-7-17(18)19/h5-13,23,25,29H,14-15H2,1-4H3,(H,31,32)/t23-,25-/m1/s1
InChIKeyMMKFMVZSIMYJJI-ILBGXUMGSA-N
XLogP5.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1ccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is MMKFMVZSIMYJJI-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-27(2,3)15-30-22-12-9-16(28)13-20(22)25(34-23(26(30)33)14-24(31)32)19-10-11-21(29-4)18-8-6-5-7-17(18)19/h5-13,23,25,29H,14-15H2,1-4H3,(H,31,32)/t23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.99 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67661159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).