1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea

C36H46FN5O6 — CID 54617859

About 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea

1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 54617859) has the molecular formula C36H46FN5O6 and a molecular weight of 663.79 g/mol. Its IUPAC name is 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea
• PubChem CID: 54617859
• Molecular Formula: C36H46FN5O6
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.34
• IUPAC Name: 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O
• InChI: InChI=1S/C36H46FN5O6/c1-24-21-42(25(2)23-43)34(44)31-20-30(39-35(45)38-29-15-13-27(37)14-16-29)17-18-32(31)48-26(3)10-8-9-19-47-33(24)22-41(4)36(46)40-28-11-6-5-7-12-28/h5-7,11-18,20,24-26,33,43H,8-10,19,21-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25+,26-,33+/m0/s1
• InChIKey: KNXWHDLKFOUNMT-FMALNZMYSA-N
• XLogP: 6.43
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea?

The IUPAC name of 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea (CID 54617859) is 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea.

What is the SMILES notation for 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea?

The canonical SMILES for 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O.

What is the InChIKey of 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea?

The InChIKey is KNXWHDLKFOUNMT-FMALNZMYSA-N. The full InChI is InChI=1S/C36H46FN5O6/c1-24-21-42(25(2)23-43)34(44)31-20-30(39-35(45)38-29-15-13-27(37)14-16-29)17-18-32(31)48-26(3)10-8-9-19-47-33(24)22-41(4)36(46)40-28-11-6-5-7-12-28/h5-7,11-18,20,24-26,33,43H,8-10,19,21-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25+,26-,33+/m0/s1.

What are the key properties of 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea?

1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 663.79 g/mol, XLogP of 6.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 54617859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).