(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C25H24ClF3N6O3 — CID 167220823

IUPAC(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC(c1cn[nH]c(=O)c1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C3
InChIInChI=1S/C25H24ClF3N6O3/c1-12-6-20-17(11-33(12)23(37)15-4-5-19(26)18(7-15)25(27,28)29)22-24(38)34(10-13(2)35(22)32-20)14(3)16-8-21(36)31-30-9-16/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,31,36)/t12-,13-,14?/m1/s1
InChIKeyYAQCYMCUHKYPLP-ZFXTZCCVSA-N
MW548.95 g/mol
LogP4.00
Rot. Bonds3

About (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220823) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 g/mol. Its IUPAC name is (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID167220823
Molecular FormulaC25H24ClF3N6O3
Molecular Weight548.95 g/mol
Exact Mass548.16
IUPAC Name(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC(c1cn[nH]c(=O)c1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C3
InChIInChI=1S/C25H24ClF3N6O3/c1-12-6-20-17(11-33(12)23(37)15-4-5-19(26)18(7-15)25(27,28)29)22-24(38)34(10-13(2)35(22)32-20)14(3)16-8-21(36)31-30-9-16/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,31,36)/t12-,13-,14?/m1/s1
InChIKeyYAQCYMCUHKYPLP-ZFXTZCCVSA-N
XLogP4.00
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Related Compounds

(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220856
(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220957
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167221131
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249035
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167248572
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249086
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220807
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220809
(6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
CID 167248589
4-[(1S)-1-[(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
CID 167220883
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220976
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248817

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220823) is (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1cn[nH]c(=O)c1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C3.
What is the InChIKey of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is YAQCYMCUHKYPLP-ZFXTZCCVSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/c1-12-6-20-17(11-33(12)23(37)15-4-5-19(26)18(7-15)25(27,28)29)22-24(38)34(10-13(2)35(22)32-20)14(3)16-8-21(36)31-30-9-16/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,31,36)/t12-,13-,14?/m1/s1.
What are the key properties of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 548.95 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(6-oxo-1H-pyridazin-4-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).