3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C24H24F2N6O — CID 175591484

IUPAC3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1cc2ncccc2cc1Nc1nc2c3c(n1)n(C1CCC(F)(F)CC1)c(=O)n3CCC2
InChIInChI=1S/C24H24F2N6O/c1-14-12-19-15(4-2-10-27-19)13-18(14)29-22-28-17-5-3-11-31-20(17)21(30-22)32(23(31)33)16-6-8-24(25,26)9-7-16/h2,4,10,12-13,16H,3,5-9,11H2,1H3,(H,28,29,30)
InChIKeyRFVIFBSUQWHGNM-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.89
Rot. Bonds3

About 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 175591484) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID175591484
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1cc2ncccc2cc1Nc1nc2c3c(n1)n(C1CCC(F)(F)CC1)c(=O)n3CCC2
InChIInChI=1S/C24H24F2N6O/c1-14-12-19-15(4-2-10-27-19)13-18(14)29-22-28-17-5-3-11-31-20(17)21(30-22)32(23(31)33)16-6-8-24(25,26)9-7-16/h2,4,10,12-13,16H,3,5-9,11H2,1H3,(H,28,29,30)
InChIKeyRFVIFBSUQWHGNM-UHFFFAOYSA-N
XLogP4.89
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

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Related Compounds

9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-pyrrolidin-3-yl]purin-8-one
CID 146273873
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-piperidin-4-ylpurin-8-one
CID 146275593
8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
CID 164903227
N-[1-(1,1-dimethylthian-4-yl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]-7-methylquinolin-6-amine
CID 176918997
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one
CID 177194160
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methylimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 155365263
9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919108
6-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylsulfonyl)piperidin-4-yl]-7-methylquinoline
CID 168797909
1-[2-[6-amino-2-(quinolin-6-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086924

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 175591484) is 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is Cc1cc2ncccc2cc1Nc1nc2c3c(n1)n(C1CCC(F)(F)CC1)c(=O)n3CCC2.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is RFVIFBSUQWHGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-14-12-19-15(4-2-10-27-19)13-18(14)29-22-28-17-5-3-11-31-20(17)21(30-22)32(23(31)33)16-6-8-24(25,26)9-7-16/h2,4,10,12-13,16H,3,5-9,11H2,1H3,(H,28,29,30).
What are the key properties of 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 450.49 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-6-[(7-methylquinolin-6-yl)amino]-1,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 175591484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).