3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea

C30H34FN3O4 — CID 56835498

IUPAC3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28+/m1/s1
InChIKeyHMFLWOKWXXLBBI-GGJMMHKRSA-N
MW519.62 g/mol
LogP5.01
Rot. Bonds5

About 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea

3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea (PubChem CID 56835498) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
PubChem CID56835498
Molecular FormulaC30H34FN3O4
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Name3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28+/m1/s1
InChIKeyHMFLWOKWXXLBBI-GGJMMHKRSA-N
XLogP5.01
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea (CID 56835498) is 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
The InChIKey is HMFLWOKWXXLBBI-GGJMMHKRSA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28+/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea has a molecular weight of 519.62 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea is sourced from PubChem (CID 56835498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).