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

C24H24FN3O2 — CID 175643272

IUPAC(1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccn4)cc(=O)n2C3)c(F)c1
InChIInChI=1S/C24H24FN3O2/c1-30-20-6-5-17(21(25)11-20)14-27-12-16-8-19(15-27)23-9-18(10-24(29)28(23)13-16)22-4-2-3-7-26-22/h2-7,9-11,16,19H,8,12-15H2,1H3/t16-,19+/m0/s1
InChIKeyYOXNQWWQIOFRCO-QFBILLFUSA-N
MW405.47 g/mol
LogP3.68
Rot. Bonds4

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

(1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175643272) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175643272
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name(1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccn4)cc(=O)n2C3)c(F)c1
InChIInChI=1S/C24H24FN3O2/c1-30-20-6-5-17(21(25)11-20)14-27-12-16-8-19(15-27)23-9-18(10-24(29)28(23)13-16)22-4-2-3-7-26-22/h2-7,9-11,16,19H,8,12-15H2,1H3/t16-,19+/m0/s1
InChIKeyYOXNQWWQIOFRCO-QFBILLFUSA-N
XLogP3.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 175643867
(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642478
(1R,9S)-11-[(3S)-3-hydroxy-3-phenylpropyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673656
(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642830
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670031
6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
CID 175644500
(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643341
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
(1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673025
(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673536
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502124

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175643272) is (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccn4)cc(=O)n2C3)c(F)c1.
What is the InChIKey of (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YOXNQWWQIOFRCO-QFBILLFUSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-30-20-6-5-17(21(25)11-20)14-27-12-16-8-19(15-27)23-9-18(10-24(29)28(23)13-16)22-4-2-3-7-26-22/h2-7,9-11,16,19H,8,12-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 405.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175643272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).