methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate

C25H24N2O7 — CID 90038049

About methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate

methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (PubChem CID 90038049) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
• PubChem CID: 90038049
• Molecular Formula: C25H24N2O7
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.16
• IUPAC Name: methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
• SMILES: COC(=O)c1ccc2c(CN3C(=O)[C@@H](N)COc4c(C(=O)OC)cccc43)c(OC)ccc2c1
• InChI: InChI=1S/C25H24N2O7/c1-31-21-10-8-14-11-15(24(29)32-2)7-9-16(14)18(21)12-27-20-6-4-5-17(25(30)33-3)22(20)34-13-19(26)23(27)28/h4-11,19H,12-13,26H2,1-3H3/t19-/m0/s1
• InChIKey: QQTRLTGZDZCBBF-IBGZPJMESA-N
• XLogP: 2.67
• TPSA: 117.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The IUPAC name of methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (CID 90038049) is methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate.

What is the SMILES notation for methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The canonical SMILES for methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate is COC(=O)c1ccc2c(CN3C(=O)[C@@H](N)COc4c(C(=O)OC)cccc43)c(OC)ccc2c1.

What is the InChIKey of methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The InChIKey is QQTRLTGZDZCBBF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N2O7/c1-31-21-10-8-14-11-15(24(29)32-2)7-9-16(14)18(21)12-27-20-6-4-5-17(25(30)33-3)22(20)34-13-19(26)23(27)28/h4-11,19H,12-13,26H2,1-3H3/t19-/m0/s1.

What are the key properties of methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate is sourced from PubChem (CID 90038049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).