1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea

C36H47FN4O5 — CID 54616778

IUPAC1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea
SMILESC[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIInChI=1S/C36H47FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-15-13-29(37)14-16-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,34,42H,8-10,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26-,27-,34-/m1/s1
InChIKeyARFKGFRAUCNRKJ-CYCDCDHJSA-N
MW634.79 g/mol
LogP6.40
Rot. Bonds8

About 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea

1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea (PubChem CID 54616778) has the molecular formula C36H47FN4O5 and a molecular weight of 634.79 g/mol. Its IUPAC name is 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea
PubChem CID54616778
Molecular FormulaC36H47FN4O5
Molecular Weight634.79 g/mol
Exact Mass634.35
IUPAC Name1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea
SMILESC[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIInChI=1S/C36H47FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-15-13-29(37)14-16-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,34,42H,8-10,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26-,27-,34-/m1/s1
InChIKeyARFKGFRAUCNRKJ-CYCDCDHJSA-N
XLogP6.40
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea with MolForge

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Related Compounds

1-[(3S,9R,10S)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-phenylurea
CID 54617809
1-[(3R,9S,10S)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-methoxyphenyl)urea
CID 44503390
4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 44617373
1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
CID 54617197
1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
CID 44616328
1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
CID 44502966
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
1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-naphthalen-1-ylurea
CID 44620292
1-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea
CID 54616672
1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44619401
1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54617892
N-[(3R,9S,10S)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]cyclohexanecarboxamide
CID 54616513

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea (CID 54616778) is 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea is C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1.
What is the InChIKey of 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea?
The InChIKey is ARFKGFRAUCNRKJ-CYCDCDHJSA-N. The full InChI is InChI=1S/C36H47FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-15-13-29(37)14-16-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,34,42H,8-10,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26-,27-,34-/m1/s1.
What are the key properties of 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea?
1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea has a molecular weight of 634.79 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9S,10R)-9-[[benzyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 54616778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).