(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H31FN2O2 — CID 164695726

IUPAC(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)cc1F
InChIInChI=1S/C24H31FN2O2/c1-16(2)7-9-22-19-12-18(21-5-4-6-24(28)27(21)22)14-26(15-19)13-17-8-10-23(29-3)20(25)11-17/h4-6,8,10-11,16,18-19,22H,7,9,12-15H2,1-3H3/t18-,19+,22+/m1/s1
InChIKeyNMYSQYXRGOUQEK-DXIQSLLYSA-N
MW398.52 g/mol
LogP4.59
Rot. Bonds6

About (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164695726) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164695726
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)cc1F
InChIInChI=1S/C24H31FN2O2/c1-16(2)7-9-22-19-12-18(21-5-4-6-24(28)27(21)22)14-26(15-19)13-17-8-10-23(29-3)20(25)11-17/h4-6,8,10-11,16,18-19,22H,7,9,12-15H2,1-3H3/t18-,19+,22+/m1/s1
InChIKeyNMYSQYXRGOUQEK-DXIQSLLYSA-N
XLogP4.59
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 166614711
N-[[(1R,8R,9S)-11-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169414572
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169412840
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695471
(1R,8S,9S)-8-(3-methylbutyl)-11-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
(1R,8S,9S)-11-(2-amino-1,3-thiazole-4-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163317763
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(1R,8S,9S)-11-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306304

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164695726) is (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)cc1F.
What is the InChIKey of (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NMYSQYXRGOUQEK-DXIQSLLYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-16(2)7-9-22-19-12-18(21-5-4-6-24(28)27(21)22)14-26(15-19)13-17-8-10-23(29-3)20(25)11-17/h4-6,8,10-11,16,18-19,22H,7,9,12-15H2,1-3H3/t18-,19+,22+/m1/s1.
What are the key properties of (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 398.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164695726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).