3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea

C35H47FN6O7 — CID 54616553

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea (PubChem CID 54616553) has the molecular formula C35H47FN6O7 and a molecular weight of 682.79 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea
• PubChem CID: 54616553
• Molecular Formula: C35H47FN6O7
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.35
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C35H47FN6O7/c1-21-18-42(22(2)20-43)33(44)29-17-28(38-34(45)37-27-12-10-26(36)11-13-27)14-15-30(29)48-23(3)9-7-8-16-47-31(21)19-41(6)35(46)39-32-24(4)40-49-25(32)5/h10-15,17,21-23,31,43H,7-9,16,18-20H2,1-6H3,(H,39,46)(H2,37,38,45)/t21-,22+,23-,31+/m1/s1
• InChIKey: WPRGDLITSLZKOA-KWBCDCJNSA-N
• XLogP: 6.03
• TPSA: 158.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea (CID 54616553) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea?

The InChIKey is WPRGDLITSLZKOA-KWBCDCJNSA-N. The full InChI is InChI=1S/C35H47FN6O7/c1-21-18-42(22(2)20-43)33(44)29-17-28(38-34(45)37-27-12-10-26(36)11-13-27)14-15-30(29)48-23(3)9-7-8-16-47-31(21)19-41(6)35(46)39-32-24(4)40-49-25(32)5/h10-15,17,21-23,31,43H,7-9,16,18-20H2,1-6H3,(H,39,46)(H2,37,38,45)/t21-,22+,23-,31+/m1/s1.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea has a molecular weight of 682.79 g/mol, XLogP of 6.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-methylurea is sourced from PubChem (CID 54616553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).