1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea

C27H34F3N3O2 — CID 67481838

IUPAC1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4NC(=O)Nc4cccc(C(F)(F)F)c4)C3CC[C@@H]12
InChIInChI=1S/C27H34F3N3O2/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(34)33(22)3)19(25)8-9-21(25)32-24(35)31-17-6-4-5-16(15-17)27(28,29)30/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H2,31,32,35)/t18?,19?,20?,21-,22+,25-,26+/m0/s1
InChIKeyMCAOHZFEZAXHDE-FNMDTEAQSA-N
MW489.58 g/mol
LogP5.83
Rot. Bonds2

About 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67481838) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID67481838
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4NC(=O)Nc4cccc(C(F)(F)F)c4)C3CC[C@@H]12
InChIInChI=1S/C27H34F3N3O2/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(34)33(22)3)19(25)8-9-21(25)32-24(35)31-17-6-4-5-16(15-17)27(28,29)30/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H2,31,32,35)/t18?,19?,20?,21-,22+,25-,26+/m0/s1
InChIKeyMCAOHZFEZAXHDE-FNMDTEAQSA-N
XLogP5.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(3-chlorophenyl)urea
CID 59691357
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea
CID 59691361
2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 91151954
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-bromobutanamide
CID 11259491
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10238573
prop-2-ynyl N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 59691400
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 11531600
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 163698022
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-(3-fluorophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 68945956
1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea
CID 67874752
(3aS,3bS,9aR,9bR,11aS)-N-[(3,4-difluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355132

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67481838) is 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4NC(=O)Nc4cccc(C(F)(F)F)c4)C3CC[C@@H]12.
What is the InChIKey of 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MCAOHZFEZAXHDE-FNMDTEAQSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(34)33(22)3)19(25)8-9-21(25)32-24(35)31-17-6-4-5-16(15-17)27(28,29)30/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H2,31,32,35)/t18?,19?,20?,21-,22+,25-,26+/m0/s1.
What are the key properties of 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 489.58 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67481838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).