(3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone

C27H25F3N2O — CID 12015049

IUPAC(3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
SMILESCC1(C)C=C(C(=O)c2c3ccccc3n3c(C(F)(F)F)nc4ccccc4c23)CC(C)(C)C1
InChIInChI=1S/C27H25F3N2O/c1-25(2)13-16(14-26(3,4)15-25)23(33)21-18-10-6-8-12-20(18)32-22(21)17-9-5-7-11-19(17)31-24(32)27(28,29)30/h5-13H,14-15H2,1-4H3
InChIKeyZSHKSPRGKZHALM-UHFFFAOYSA-N
MW450.50 g/mol
LogP7.61
Rot. Bonds2

About (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone

(3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone (PubChem CID 12015049) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone.

Molecular Properties

Compound Name(3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
PubChem CID12015049
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
SMILESCC1(C)C=C(C(=O)c2c3ccccc3n3c(C(F)(F)F)nc4ccccc4c23)CC(C)(C)C1
InChIInChI=1S/C27H25F3N2O/c1-25(2)13-16(14-26(3,4)15-25)23(33)21-18-10-6-8-12-20(18)32-22(21)17-9-5-7-11-19(17)31-24(32)27(28,29)30/h5-13H,14-15H2,1-4H3
InChIKeyZSHKSPRGKZHALM-UHFFFAOYSA-N
XLogP7.61
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Amino-4-methyl-quinazolin-7-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indol-4-one
CID 25061752
1-(4-Amino-2-methyl-quinazolin-7-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indol-4-one
CID 25060727
1-(4-Amino-8-fluoro-quinazolin-7-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indol-4-one
CID 25060729
1-(2-Amino-quinazolin-7-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indol-4-one
CID 25061495
1-(4-Aminoquinazolin-7-yl)-2,3,6,6-tetramethyl-5,7-dihydroindol-4-one
CID 25063093
1-(4-Amino-quinazolin-7-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indol-4-one
CID 59213787
3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 2377208
1-(2,4-Diamino-quinazolin-7-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indol-4-one
CID 25060728
1-(4-Aminoquinazolin-7-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 25063092
Brl-54504AX
CID 9903796
11-amino-2-ethyl-6-methyl-3,4-dihydro-2H-indolo[2,3-b]quinolin-1-one
CID 44328522
(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131596

Frequently Asked Questions

What is the IUPAC name of (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone?
The IUPAC name of (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone (CID 12015049) is (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone.
What is the SMILES notation for (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone?
The canonical SMILES for (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone is CC1(C)C=C(C(=O)c2c3ccccc3n3c(C(F)(F)F)nc4ccccc4c23)CC(C)(C)C1.
What is the InChIKey of (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone?
The InChIKey is ZSHKSPRGKZHALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c1-25(2)13-16(14-26(3,4)15-25)23(33)21-18-10-6-8-12-20(18)32-22(21)17-9-5-7-11-19(17)31-24(32)27(28,29)30/h5-13H,14-15H2,1-4H3.
What are the key properties of (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone?
(3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone has a molecular weight of 450.50 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5,5-tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone is sourced from PubChem (CID 12015049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).