2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

C16H15FN2O2 — CID 90162738

IUPAC2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCOc1ccc(Cn2nc(C)c3c2C(=O)C2CC32F)cc1
InChIInChI=1S/C16H15FN2O2/c1-9-13-14(15(20)12-7-16(12,13)17)19(18-9)8-10-3-5-11(21-2)6-4-10/h3-6,12H,7-8H2,1-2H3
InChIKeyNMHAEMSESQAQGS-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.63
Rot. Bonds3

About 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (PubChem CID 90162738) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.

Molecular Properties

Compound Name2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
PubChem CID90162738
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCOc1ccc(Cn2nc(C)c3c2C(=O)C2CC32F)cc1
InChIInChI=1S/C16H15FN2O2/c1-9-13-14(15(20)12-7-16(12,13)17)19(18-9)8-10-3-5-11(21-2)6-4-10/h3-6,12H,7-8H2,1-2H3
InChIKeyNMHAEMSESQAQGS-UHFFFAOYSA-N
XLogP2.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 139533047
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]
CID 86719887
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrazolo[5,4-c]pyridin-7-one
CID 159262504
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
2-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)indazole
CID 11645597
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile
CID 157400857
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperidin-2-one
CID 134296947

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The IUPAC name of 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (CID 90162738) is 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.
What is the SMILES notation for 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The canonical SMILES for 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is COc1ccc(Cn2nc(C)c3c2C(=O)C2CC32F)cc1.
What is the InChIKey of 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The InChIKey is NMHAEMSESQAQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-9-13-14(15(20)12-7-16(12,13)17)19(18-9)8-10-3-5-11(21-2)6-4-10/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one has a molecular weight of 286.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is sourced from PubChem (CID 90162738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).