N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide

C32H36FN3O5 — CID 54636125

About N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide

N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide (PubChem CID 54636125) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide
• PubChem CID: 54636125
• Molecular Formula: C32H36FN3O5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C
• InChI: InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-15-14-24(34-30(37)16-23-10-6-5-7-11-23)17-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22+,29+/m1/s1
• InChIKey: RHEHVATZTGTXSO-BXOOBUKZSA-N
• XLogP: 4.65
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide?

The IUPAC name of N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide (CID 54636125) is N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide?

The canonical SMILES for N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C(=O)c2ccccc2F)C[C@H]1C.

What is the InChIKey of N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide?

The InChIKey is RHEHVATZTGTXSO-BXOOBUKZSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-15-14-24(34-30(37)16-23-10-6-5-7-11-23)17-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22+,29+/m1/s1.

What are the key properties of N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide?

N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide has a molecular weight of 561.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide is sourced from PubChem (CID 54636125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).