N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide

C36H45FN4O6 — CID 44617795

About N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide

N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide (PubChem CID 44617795) has the molecular formula C36H45FN4O6 and a molecular weight of 648.78 g/mol. Its IUPAC name is N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
• PubChem CID: 44617795
• Molecular Formula: C36H45FN4O6
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.33
• IUPAC Name: N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O
• InChI: InChI=1S/C36H45FN4O6/c1-24-21-41(25(2)23-42)35(44)31-20-30(38-34(43)27-11-6-5-7-12-27)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-40(4)36(45)39-29-15-13-28(37)14-16-29/h5-7,11-18,20,24-26,33,42H,8-10,19,21-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25+,26-,33+/m0/s1
• InChIKey: LAALHQKAUDXJFN-FMALNZMYSA-N
• XLogP: 6.04
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?

The IUPAC name of N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide (CID 44617795) is N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide.

What is the SMILES notation for N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?

The canonical SMILES for N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O.

What is the InChIKey of N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?

The InChIKey is LAALHQKAUDXJFN-FMALNZMYSA-N. The full InChI is InChI=1S/C36H45FN4O6/c1-24-21-41(25(2)23-42)35(44)31-20-30(38-34(43)27-11-6-5-7-12-27)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-40(4)36(45)39-29-15-13-28(37)14-16-29/h5-7,11-18,20,24-26,33,42H,8-10,19,21-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25+,26-,33+/m0/s1.

What are the key properties of N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide?

N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide has a molecular weight of 648.78 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide is sourced from PubChem (CID 44617795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).