(9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H16ClFN4O — CID 945115

IUPAC(9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1c(F)cccc1Cl
InChIInChI=1S/C17H16ClFN4O/c1-17(2)6-11-14(12(24)7-17)15(23-16(22-11)20-8-21-23)13-9(18)4-3-5-10(13)19/h3-5,8,15H,6-7H2,1-2H3,(H,20,21,22)/t15-/m0/s1
InChIKeyNCILBLYLZSARDF-HNNXBMFYSA-N
MW346.79 g/mol
LogP3.73
Rot. Bonds1

About (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 945115) has the molecular formula C17H16ClFN4O and a molecular weight of 346.79 g/mol. Its IUPAC name is (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID945115
Molecular FormulaC17H16ClFN4O
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC Name(9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1c(F)cccc1Cl
InChIInChI=1S/C17H16ClFN4O/c1-17(2)6-11-14(12(24)7-17)15(23-16(22-11)20-8-21-23)13-9(18)4-3-5-10(13)19/h3-5,8,15H,6-7H2,1-2H3,(H,20,21,22)/t15-/m0/s1
InChIKeyNCILBLYLZSARDF-HNNXBMFYSA-N
XLogP3.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9R)-9-(2,6-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135877707
9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825689
(9S)-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1086582
(6R,9S)-9-(2-chloro-6-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913372
(9S)-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 696162
9-[5-(2-chlorophenyl)furan-2-yl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4910122
(9R)-9-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693599
9-[3-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825878
6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693031
6,6-dimethyl-9-(3-phenoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2952059
5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879275
(9R)-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 714744

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 945115) is (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1c(F)cccc1Cl.
What is the InChIKey of (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NCILBLYLZSARDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClFN4O/c1-17(2)6-11-14(12(24)7-17)15(23-16(22-11)20-8-21-23)13-9(18)4-3-5-10(13)19/h3-5,8,15H,6-7H2,1-2H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 346.79 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-chloro-6-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 945115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).