1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C38H37F3N2O2 — CID 11376993

IUPAC1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)c5c6ccccc6n6c(C(F)(F)F)nc7ccccc7c56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H37F3N2O2/c1-21(44)27-14-15-28-24-13-12-23-20-22(16-18-36(23,2)29(24)17-19-37(27,28)3)34(45)32-26-9-5-7-11-31(26)43-33(32)25-8-4-6-10-30(25)42-35(43)38(39,40)41/h4-12,20,24,27-29H,13-19H2,1-3H3/t24-,27+,28-,29-,36-,37+/m0/s1
InChIKeyQJWYSBFGDRIQMA-NBSXUIFFSA-N
MW610.72 g/mol
LogP9.55
Rot. Bonds3

About 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 11376993) has the molecular formula C38H37F3N2O2 and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID11376993
Molecular FormulaC38H37F3N2O2
Molecular Weight610.72 g/mol
Exact Mass610.28
IUPAC Name1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)c5c6ccccc6n6c(C(F)(F)F)nc7ccccc7c56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H37F3N2O2/c1-21(44)27-14-15-28-24-13-12-23-20-22(16-18-36(23,2)29(24)17-19-37(27,28)3)34(45)32-26-9-5-7-11-31(26)43-33(32)25-8-4-6-10-30(25)42-35(43)38(39,40)41/h4-12,20,24,27-29H,13-19H2,1-3H3/t24-,27+,28-,29-,36-,37+/m0/s1
InChIKeyQJWYSBFGDRIQMA-NBSXUIFFSA-N
XLogP9.55
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

Phenyl-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 12015038
(E)-3-phenyl-1-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]prop-2-en-1-one
CID 12015039
(4-Methylphenyl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 12015041
1-[4-[6-(Trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]phenyl]ethanone
CID 11177158
(4-Phenylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 11431356
(3,3,5,5-Tetramethylcyclohexen-1-yl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 12015049
(4-Chlorophenyl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 12015043
(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one
CID 153485630
(1-Benzoyl-pyrrolo(1,2-C)quinazolin-3-YL)-(3-trifluoromethyl-phenyl)-methanone
CID 3447457
(4-Fluorophenyl)-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]methanone
CID 11154046
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11284666
[6-(Trifluoromethyl)indolo[1,2-c]quinazolin-12-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 12015040

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 11376993) is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)c5c6ccccc6n6c(C(F)(F)F)nc7ccccc7c56)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is QJWYSBFGDRIQMA-NBSXUIFFSA-N. The full InChI is InChI=1S/C38H37F3N2O2/c1-21(44)27-14-15-28-24-13-12-23-20-22(16-18-36(23,2)29(24)17-19-37(27,28)3)34(45)32-26-9-5-7-11-31(26)43-33(32)25-8-4-6-10-30(25)42-35(43)38(39,40)41/h4-12,20,24,27-29H,13-19H2,1-3H3/t24-,27+,28-,29-,36-,37+/m0/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 610.72 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 11376993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).