(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

C23H25F2NO2 — CID 58375097

IUPAC(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCOc1c(F)cc(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)cc1F
InChIInChI=1S/C23H25F2NO2/c1-22(2)19-13-14-7-5-6-8-16(14)23(22,3)9-10-26(19)21(27)15-11-17(24)20(28-4)18(25)12-15/h5-8,11-12,19H,9-10,13H2,1-4H3/t19-,23+/m1/s1
InChIKeyFOUWBDSTQRKHDG-XXBNENTESA-N
MW385.45 g/mol
LogP4.73
Rot. Bonds2

About (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 58375097) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID58375097
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Name(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCOc1c(F)cc(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)cc1F
InChIInChI=1S/C23H25F2NO2/c1-22(2)19-13-14-7-5-6-8-16(14)23(22,3)9-10-26(19)21(27)15-11-17(24)20(28-4)18(25)12-15/h5-8,11-12,19H,9-10,13H2,1-4H3/t19-,23+/m1/s1
InChIKeyFOUWBDSTQRKHDG-XXBNENTESA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 58375097) is (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is COc1c(F)cc(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)cc1F.
What is the InChIKey of (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is FOUWBDSTQRKHDG-XXBNENTESA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-22(2)19-13-14-7-5-6-8-16(14)23(22,3)9-10-26(19)21(27)15-11-17(24)20(28-4)18(25)12-15/h5-8,11-12,19H,9-10,13H2,1-4H3/t19-,23+/m1/s1.
What are the key properties of (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 385.45 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 58375097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).