(3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one

C38H41N3O3 — CID 156681873

About (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 156681873) has the molecular formula C38H41N3O3 and a molecular weight of 587.76 g/mol. Its IUPAC name is (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

• Compound Name: (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 156681873
• Molecular Formula: C38H41N3O3
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.31
• IUPAC Name: (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one
• SMILES: CN1C(=O)[C@@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(N3CCC4(CCOCC4)CC3)cc21
• InChI: InChI=1S/C38H41N3O3/c1-40-34-27-32(41-23-19-37(20-24-41)21-25-43-26-22-37)17-18-35(34)44-28-33(36(40)42)39-38(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-18,27,33,39H,19-26,28H2,1H3/t33-/m0/s1
• InChIKey: AIUBMCBVKLJLNZ-XIFFEERXSA-N
• XLogP: 6.39
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one?

The IUPAC name of (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 156681873) is (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one.

What is the SMILES notation for (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one?

The canonical SMILES for (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)COc2ccc(N3CCC4(CCOCC4)CC3)cc21.

What is the InChIKey of (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one?

The InChIKey is AIUBMCBVKLJLNZ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H41N3O3/c1-40-34-27-32(41-23-19-37(20-24-41)21-25-43-26-22-37)17-18-35(34)44-28-33(36(40)42)39-38(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-18,27,33,39H,19-26,28H2,1H3/t33-/m0/s1.

What are the key properties of (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one?

(3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 587.76 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-methyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 156681873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).