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

C29H36FN3O5 — CID 54631414

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

N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide (PubChem CID 54631414) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide
• PubChem CID: 54631414
• Molecular Formula: C29H36FN3O5
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C
• InChI: InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19+,26-/m1/s1
• InChIKey: QTFKJTMJQVNOKY-UYXZNNOOSA-N
• XLogP: 4.21
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide (CID 54631414) is N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C.

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

The InChIKey is QTFKJTMJQVNOKY-UYXZNNOOSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19+,26-/m1/s1.

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

N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide has a molecular weight of 525.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-fluorobenzamide is sourced from PubChem (CID 54631414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).