(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C17H16F2N2O2 — CID 69246949

IUPAC(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCC1(C)[C@H]2Cc3c(C(=O)O)nn(-c4ccc(F)cc4F)c3[C@@H]1C2
InChIInChI=1S/C17H16F2N2O2/c1-17(2)8-5-10-14(16(22)23)20-21(15(10)11(17)6-8)13-4-3-9(18)7-12(13)19/h3-4,7-8,11H,5-6H2,1-2H3,(H,22,23)/t8-,11-/m0/s1
InChIKeyUPZCSELGTUCRHS-KWQFWETISA-N
MW318.32 g/mol
LogP3.53
Rot. Bonds2

About (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid

(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 69246949) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID69246949
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC Name(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCC1(C)[C@H]2Cc3c(C(=O)O)nn(-c4ccc(F)cc4F)c3[C@@H]1C2
InChIInChI=1S/C17H16F2N2O2/c1-17(2)8-5-10-14(16(22)23)20-21(15(10)11(17)6-8)13-4-3-9(18)7-12(13)19/h3-4,7-8,11H,5-6H2,1-2H3,(H,22,23)/t8-,11-/m0/s1
InChIKeyUPZCSELGTUCRHS-KWQFWETISA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid with MolForge

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Related Compounds

(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902
(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123352737
(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123294108
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 58882557
3-(2,4-difluorophenyl)-1-ethyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylic acid
CID 67029774
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-[(dimethylamino)methyl]cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 86669674
(2R,4R)-9-(2,4-difluorophenyl)-N-(oxan-4-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720568
(2S,4S)-9-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123881613
4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 62875969
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-hydroxy-2-phenylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123227196
(2R,4R)-9-(2,4-difluorophenyl)-N-[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123692026
(2S,4S)-9-(2,4-difluorophenyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123673400

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 69246949) is (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid is CC1(C)[C@H]2Cc3c(C(=O)O)nn(-c4ccc(F)cc4F)c3[C@@H]1C2.
What is the InChIKey of (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is UPZCSELGTUCRHS-KWQFWETISA-N. The full InChI is InChI=1S/C17H16F2N2O2/c1-17(2)8-5-10-14(16(22)23)20-21(15(10)11(17)6-8)13-4-3-9(18)7-12(13)19/h3-4,7-8,11H,5-6H2,1-2H3,(H,22,23)/t8-,11-/m0/s1.
What are the key properties of (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
(1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-3-(2,4-difluorophenyl)-9,9-dimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 69246949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).