3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline

C20H25FN2O — CID 123747469

IUPAC3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline
SMILESCOCC1(C(C)C)CCC(C)c2cc(-c3ccccc3F)nnc21
InChIInChI=1S/C20H25FN2O/c1-13(2)20(12-24-4)10-9-14(3)16-11-18(22-23-19(16)20)15-7-5-6-8-17(15)21/h5-8,11,13-14H,9-10,12H2,1-4H3
InChIKeyOPPAQFMGUBTCIM-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.72
Rot. Bonds4

About 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline

3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline (PubChem CID 123747469) has the molecular formula C20H25FN2O and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline
PubChem CID123747469
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline
SMILESCOCC1(C(C)C)CCC(C)c2cc(-c3ccccc3F)nnc21
InChIInChI=1S/C20H25FN2O/c1-13(2)20(12-24-4)10-9-14(3)16-11-18(22-23-19(16)20)15-7-5-6-8-17(15)21/h5-8,11,13-14H,9-10,12H2,1-4H3
InChIKeyOPPAQFMGUBTCIM-UHFFFAOYSA-N
XLogP4.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,8S)-5-(2-fluorophenyl)-1-(2-methoxyethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044682
2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile
CID 118044743
(8S)-5-(2-fluorophenyl)-11,11-dimethyl-N-(2-methylpropyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545770
(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline
CID 163964910
N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
CID 123526075
(3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one
CID 122683670
2-(difluoromethyl)-5-[(5S,8S)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]-1,3,4-oxadiazole
CID 118071427
N-[(5S,8S)-5,8-diethyl-3-(2-fluorophenyl)-6,7-dihydro-5H-cinnolin-8-yl]-2-hydroxyacetamide
CID 144841664
(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
CID 158271041
5-(2-fluorophenyl)-11,11-dimethyl-1-[(3-methylpyrazol-1-yl)methyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 123339954
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 118044731
methyl (8R,10R)-5-(2-fluorophenyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylate
CID 118044848

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline?
The IUPAC name of 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline (CID 123747469) is 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline.
What is the SMILES notation for 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline?
The canonical SMILES for 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline is COCC1(C(C)C)CCC(C)c2cc(-c3ccccc3F)nnc21.
What is the InChIKey of 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline?
The InChIKey is OPPAQFMGUBTCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-13(2)20(12-24-4)10-9-14(3)16-11-18(22-23-19(16)20)15-7-5-6-8-17(15)21/h5-8,11,13-14H,9-10,12H2,1-4H3.
What are the key properties of 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline?
3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline has a molecular weight of 328.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline is sourced from PubChem (CID 123747469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).