1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea

C39H47FN4O7S — CID 54617163

About 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea

1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea (PubChem CID 54617163) has the molecular formula C39H47FN4O7S and a molecular weight of 734.89 g/mol. Its IUPAC name is 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea
• PubChem CID: 54617163
• Molecular Formula: C39H47FN4O7S
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.31
• IUPAC Name: 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C39H47FN4O7S/c1-26-23-44(27(2)25-45)38(46)34-22-31(42-52(48,49)32-18-15-30(40)16-19-32)17-20-36(34)51-28(3)10-7-8-21-50-37(26)24-43(4)39(47)41-35-14-9-12-29-11-5-6-13-33(29)35/h5-6,9,11-20,22,26-28,37,42,45H,7-8,10,21,23-25H2,1-4H3,(H,41,47)/t26-,27+,28-,37-/m1/s1
• InChIKey: HLACSLXCJWOJFV-IIOCKGBISA-N
• XLogP: 6.74
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea?

The IUPAC name of 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea (CID 54617163) is 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea.

What is the SMILES notation for 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea?

The canonical SMILES for 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea is C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1.

What is the InChIKey of 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea?

The InChIKey is HLACSLXCJWOJFV-IIOCKGBISA-N. The full InChI is InChI=1S/C39H47FN4O7S/c1-26-23-44(27(2)25-45)38(46)34-22-31(42-52(48,49)32-18-15-30(40)16-19-32)17-20-36(34)51-28(3)10-7-8-21-50-37(26)24-43(4)39(47)41-35-14-9-12-29-11-5-6-13-33(29)35/h5-6,9,11-20,22,26-28,37,42,45H,7-8,10,21,23-25H2,1-4H3,(H,41,47)/t26-,27+,28-,37-/m1/s1.

What are the key properties of 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea?

1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea has a molecular weight of 734.89 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9S,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2S)-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-naphthalen-1-ylurea is sourced from PubChem (CID 54617163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).