3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

C39H40N4O5 — CID 66795426

About 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 66795426) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 66795426
• Molecular Formula: C39H40N4O5
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.30
• IUPAC Name: 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3ncc(-c4ccc(C=CC(=O)O)cc4)[nH]3)cc21
• InChI: InChI=1S/C39H40N4O5/c1-39(2,38-40-23-31(41-38)25-12-9-24(10-13-25)11-18-34(44)45)42-37(46)27-14-16-29-32(21-27)43-19-20-48-33-22-28(47-3)15-17-30(33)36(43)35(29)26-7-5-4-6-8-26/h9-18,21-23,26H,4-8,19-20H2,1-3H3,(H,40,41)(H,42,46)(H,44,45)
• InChIKey: FYLIPWNSPATJGC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 66795426) is 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3ncc(-c4ccc(C=CC(=O)O)cc4)[nH]3)cc21.

What is the InChIKey of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is FYLIPWNSPATJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-39(2,38-40-23-31(41-38)25-12-9-24(10-13-25)11-18-34(44)45)42-37(46)27-14-16-29-32(21-27)43-19-20-48-33-22-28(47-3)15-17-30(33)36(43)35(29)26-7-5-4-6-8-26/h9-18,21-23,26H,4-8,19-20H2,1-3H3,(H,40,41)(H,42,46)(H,44,45).

What are the key properties of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?

3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 644.77 g/mol, XLogP of 7.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66795426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).