(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride

C97H107ClN8O15 — CID 159731973

About (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride

(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 159731973) has the molecular formula C97H107ClN8O15 and a molecular weight of 1660.42 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 159731973
• Molecular Formula: C97H107ClN8O15
• Molecular Weight: 1660.42 g/mol
• Exact Mass: 1658.75
• IUPAC Name: (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)[C@@H]1CC1Cc1ccccc1.CN1C(=O)[C@@H](N)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2C[C@@H]2Cc2ccccc2)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2C[C@H]2Cc2ccccc2)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2C[C@H]2Cc2ccccc2)COc2ccccc21.Cl.O=C(O)[C@@H]1CC1Cc1ccccc1
• InChI: InChI=1S/3C21H22N2O3.C13H16O2.C11H12O2.C10H12N2O2.ClH/c3*1-23-18-9-5-6-10-19(18)26-13-17(21(23)25)22-20(24)16-12-15(16)11-14-7-3-2-4-8-14;1-2-15-13(14)12-9-11(12)8-10-6-4-3-5-7-10;12-11(13)10-7-9(10)6-8-4-2-1-3-5-8;1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;/h3*2-10,15-17H,11-13H2,1H3,(H,22,24);3-7,11-12H,2,8-9H2,1H3;1-5,9-10H,6-7H2,(H,12,13);2-5,7H,6,11H2,1H3;1H/t2*15-,16?,17+;15-,16?,17-;11?,12-;9?,10-;7-;/m110110./s1
• InChIKey: JHWDHICRMMNBDS-ULTIPDTDSA-N
• XLogP: 12.39
• TPSA: 295.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.42
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride (CID 159731973) is (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CC1Cc1ccccc1.CN1C(=O)[C@@H](N)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2C[C@@H]2Cc2ccccc2)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2C[C@H]2Cc2ccccc2)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)C2C[C@H]2Cc2ccccc2)COc2ccccc21.Cl.O=C(O)[C@@H]1CC1Cc1ccccc1.

What is the InChIKey of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride?

The InChIKey is JHWDHICRMMNBDS-ULTIPDTDSA-N. The full InChI is InChI=1S/3C21H22N2O3.C13H16O2.C11H12O2.C10H12N2O2.ClH/c3*1-23-18-9-5-6-10-19(18)26-13-17(21(23)25)22-20(24)16-12-15(16)11-14-7-3-2-4-8-14;1-2-15-13(14)12-9-11(12)8-10-6-4-3-5-7-10;12-11(13)10-7-9(10)6-8-4-2-1-3-5-8;1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;/h3*2-10,15-17H,11-13H2,1H3,(H,22,24);3-7,11-12H,2,8-9H2,1H3;1-5,9-10H,6-7H2,(H,12,13);2-5,7H,6,11H2,1H3;1H/t2*15-,16?,17+;15-,16?,17-;11?,12-;9?,10-;7-;/m110110./s1.

What are the key properties of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride?

(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 1660.42 g/mol, XLogP of 12.39, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(1R)-2-benzylcyclopropane-1-carboxylic acid;bis((2S)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide);(2R)-2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclopropane-1-carboxamide;ethyl (1R)-2-benzylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 159731973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).