N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

C28H38FN3O4 — CID 54636595

About N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (PubChem CID 54636595) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
• PubChem CID: 54636595
• Molecular Formula: C28H38FN3O4
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.28
• IUPAC Name: N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O
• InChI: InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-24-25(14-23)36-18-20(3)32(16-21-9-7-10-22(29)13-21)15-19(2)26(35-5)17-31(4)28(24)34/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20-,26+/m0/s1
• InChIKey: HSUTUXIRAOUEMZ-CUVVAGTFSA-N
• XLogP: 4.57
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The IUPAC name of N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (CID 54636595) is N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.

What is the SMILES notation for N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The canonical SMILES for N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O.

What is the InChIKey of N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The InChIKey is HSUTUXIRAOUEMZ-CUVVAGTFSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-24-25(14-23)36-18-20(3)32(16-21-9-7-10-22(29)13-21)15-19(2)26(35-5)17-31(4)28(24)34/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20-,26+/m0/s1.

What are the key properties of N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide has a molecular weight of 499.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is sourced from PubChem (CID 54636595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).