1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea

C36H52FN5O6 — CID 44618015

About 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea

1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea (PubChem CID 44618015) has the molecular formula C36H52FN5O6 and a molecular weight of 669.84 g/mol. Its IUPAC name is 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea
• PubChem CID: 44618015
• Molecular Formula: C36H52FN5O6
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.39
• IUPAC Name: 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C36H52FN5O6/c1-24-21-42(25(2)23-43)34(44)31-20-30(39-35(45)38-28-11-6-5-7-12-28)17-18-32(31)48-26(3)10-8-9-19-47-33(24)22-41(4)36(46)40-29-15-13-27(37)14-16-29/h13-18,20,24-26,28,33,43H,5-12,19,21-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25-,26+,33-/m1/s1
• InChIKey: YUMPKBOHFCUQDK-BEXWAKDESA-N
• XLogP: 6.24
• 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	669.84
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea?

The IUPAC name of 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea (CID 44618015) is 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea.

What is the SMILES notation for 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea?

The canonical SMILES for 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1.

What is the InChIKey of 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea?

The InChIKey is YUMPKBOHFCUQDK-BEXWAKDESA-N. The full InChI is InChI=1S/C36H52FN5O6/c1-24-21-42(25(2)23-43)34(44)31-20-30(39-35(45)38-28-11-6-5-7-12-28)17-18-32(31)48-26(3)10-8-9-19-47-33(24)22-41(4)36(46)40-29-15-13-27(37)14-16-29/h13-18,20,24-26,28,33,43H,5-12,19,21-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25-,26+,33-/m1/s1.

What are the key properties of 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea?

1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 669.84 g/mol, XLogP of 6.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9S,10R)-16-(cyclohexylcarbamoylamino)-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]-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 44618015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).