(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one

C31H30F3N5O3 — CID 143576950

IUPAC(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@@]1(CC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)CC21
InChIInChI=1S/C31H30F3N5O3/c1-17-10-21-23(22-14-35-37-27(17)22)15-39(16-31(32,33)34)29(42)30(12-24(21)30)13-26(40)38-8-6-18(7-9-38)20-11-19-4-2-3-5-25(19)36-28(20)41/h2-5,10-11,14,18,24H,6-9,12-13,15-16H2,1H3,(H,35,37)(H,36,41)/t24?,30-/m1/s1
InChIKeyAGHFJYYPILQVPZ-BXFARTRRSA-N
MW577.61 g/mol
LogP4.89
Rot. Bonds4

About (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one

(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one (PubChem CID 143576950) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one.

Molecular Properties

Compound Name(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
PubChem CID143576950
Molecular FormulaC31H30F3N5O3
Molecular Weight577.61 g/mol
Exact Mass577.23
IUPAC Name(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@@]1(CC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)CC21
InChIInChI=1S/C31H30F3N5O3/c1-17-10-21-23(22-14-35-37-27(17)22)15-39(16-31(32,33)34)29(42)30(12-24(21)30)13-26(40)38-8-6-18(7-9-38)20-11-19-4-2-3-5-25(19)36-28(20)41/h2-5,10-11,14,18,24H,6-9,12-13,15-16H2,1H3,(H,35,37)(H,36,41)/t24?,30-/m1/s1
InChIKeyAGHFJYYPILQVPZ-BXFARTRRSA-N
XLogP4.89
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one with MolForge

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Related Compounds

(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 162554339
(10R)-7-chloro-12-[2-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1,3,6,8-tetraen-13-one
CID 143577233
N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide
CID 11978656
(10R)-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 143577147
(12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143576997
(2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal
CID 143577193
(10R)-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 143577281
1-[1-[2-(17-methyl-8-propan-2-yl-6,9,14,15-tetrazapentacyclo[9.7.0.02,4.05,9.012,16]octadeca-1(11),5,7,12(16),13,17-hexaen-4-yl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 143851630
(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143228091
N-[(2R)-1-[8-[(2R)-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
CID 129073484
[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
CID 11410717
3-[1-[6-(7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-1H-quinolin-2-one
CID 67337803

Frequently Asked Questions

What is the IUPAC name of (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The IUPAC name of (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one (CID 143576950) is (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one.
What is the SMILES notation for (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The canonical SMILES for (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one is Cc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@@]1(CC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)CC21.
What is the InChIKey of (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The InChIKey is AGHFJYYPILQVPZ-BXFARTRRSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c1-17-10-21-23(22-14-35-37-27(17)22)15-39(16-31(32,33)34)29(42)30(12-24(21)30)13-26(40)38-8-6-18(7-9-38)20-11-19-4-2-3-5-25(19)36-28(20)41/h2-5,10-11,14,18,24H,6-9,12-13,15-16H2,1H3,(H,35,37)(H,36,41)/t24?,30-/m1/s1.
What are the key properties of (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one has a molecular weight of 577.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one is sourced from PubChem (CID 143576950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).