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

C30H35FN2O3 — CID 56835247

IUPAC(10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29-/m0/s1
InChIKeyKXTDYBDROYGOSG-SYZUXVNWSA-N
MW490.62 g/mol
LogP4.98
Rot. Bonds6

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

(10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (PubChem CID 56835247) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one.

Molecular Properties

Compound Name(10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
PubChem CID56835247
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name(10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29-/m0/s1
InChIKeyKXTDYBDROYGOSG-SYZUXVNWSA-N
XLogP4.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The IUPAC name of (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (CID 56835247) is (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one.
What is the SMILES notation for (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The canonical SMILES for (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one is C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccc(F)cc1.
What is the InChIKey of (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The InChIKey is KXTDYBDROYGOSG-SYZUXVNWSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29-/m0/s1.
What are the key properties of (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
(10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one has a molecular weight of 490.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one is sourced from PubChem (CID 56835247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).