3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide

C33H31N3O4 — CID 156554956

About 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide

3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide (PubChem CID 156554956) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 156554956
• Molecular Formula: C33H31N3O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide
• SMILES: C[C@@]12C[C@H](NC(=O)N1c1cccc(C(=O)NCCc3ccccc3)c1)c1cccc(OCc3ccccc3)c1O2
• InChI: InChI=1S/C33H31N3O4/c1-33-21-28(27-16-9-17-29(30(27)40-33)39-22-24-12-6-3-7-13-24)35-32(38)36(33)26-15-8-14-25(20-26)31(37)34-19-18-23-10-4-2-5-11-23/h2-17,20,28H,18-19,21-22H2,1H3,(H,34,37)(H,35,38)/t28-,33+/m0/s1
• InChIKey: UNFHROKOVTWCGY-QPQHGXMVSA-N
• XLogP: 6.01
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide (CID 156554956) is 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide is C[C@@]12C[C@H](NC(=O)N1c1cccc(C(=O)NCCc3ccccc3)c1)c1cccc(OCc3ccccc3)c1O2.

What is the InChIKey of 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide?

The InChIKey is UNFHROKOVTWCGY-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-33-21-28(27-16-9-17-29(30(27)40-33)39-22-24-12-6-3-7-13-24)35-32(38)36(33)26-15-8-14-25(20-26)31(37)34-19-18-23-10-4-2-5-11-23/h2-17,20,28H,18-19,21-22H2,1H3,(H,34,37)(H,35,38)/t28-,33+/m0/s1.

What are the key properties of 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide?

3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 533.63 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 156554956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).