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

C37H48FN5O7 — CID 54618019

About 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 54618019) has the molecular formula C37H48FN5O7 and a molecular weight of 693.82 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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: 54618019
• Molecular Formula: C37H48FN5O7
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.35
• IUPAC Name: 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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: COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)O3)cc1
• InChI: InChI=1S/C37H48FN5O7/c1-24-21-43(25(2)23-44)35(45)32-20-30(40-36(46)39-28-13-16-31(48-5)17-14-28)15-18-33(32)50-26(3)8-6-7-19-49-34(24)22-42(4)37(47)41-29-11-9-27(38)10-12-29/h9-18,20,24-26,34,44H,6-8,19,21-23H2,1-5H3,(H,41,47)(H2,39,40,46)/t24-,25-,26+,34-/m0/s1
• InChIKey: NLANJPUWNARIQK-DLVGFNCXSA-N
• XLogP: 6.44
• TPSA: 141.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 54618019) is 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)O3)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 NLANJPUWNARIQK-DLVGFNCXSA-N. The full InChI is InChI=1S/C37H48FN5O7/c1-24-21-43(25(2)23-44)35(45)32-20-30(40-36(46)39-28-13-16-31(48-5)17-14-28)15-18-33(32)50-26(3)8-6-7-19-49-34(24)22-42(4)37(47)41-29-11-9-27(38)10-12-29/h9-18,20,24-26,34,44H,6-8,19,21-23H2,1-5H3,(H,41,47)(H2,39,40,46)/t24-,25-,26+,34-/m0/s1.

What are the key properties of 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 693.82 g/mol, XLogP of 6.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 54618019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).