12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C17H14ClF3N4O2 — CID 167221129

IUPAC12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C1NCCn2nc3c(c21)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C17H14ClF3N4O2/c18-12-2-1-9(7-11(12)17(19,20)21)16(27)24-5-3-13-10(8-24)14-15(26)22-4-6-25(14)23-13/h1-2,7H,3-6,8H2,(H,22,26)
InChIKeyCMGMXHXJFHYKJO-UHFFFAOYSA-N
MW398.77 g/mol
LogP2.50
Rot. Bonds1

About 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167221129) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID167221129
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C1NCCn2nc3c(c21)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C17H14ClF3N4O2/c18-12-2-1-9(7-11(12)17(19,20)21)16(27)24-5-3-13-10(8-24)14-15(26)22-4-6-25(14)23-13/h1-2,7H,3-6,8H2,(H,22,26)
InChIKeyCMGMXHXJFHYKJO-UHFFFAOYSA-N
XLogP2.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167249306
2-(bromomethyl)-1,3-thiazole;12-(3,4-dichlorobenzoyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;hydrobromide
CID 167608190
(3,4-dichlorophenyl)-(3,4,9,10,14-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),4,10-tetraen-14-yl)methanone
CID 155343476
12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 166018743
14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366527
12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342780
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
(3-aminoazetidin-1-yl)-[4-chloro-3-(trifluoromethyl)phenyl]methanone
CID 171678646
12-(3,4-dichlorobenzoyl)-4-[(2-methoxy-4-pyridinyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342804
(3,4-dichlorophenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 110712764
disodium;tert-butyl 14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;3,4-dichlorobenzoyl chloride;4-(3,4-dichlorobenzoyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;hydride;methane;oxido formate;4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;dihydrochloride
CID 167610242

Frequently Asked Questions

What is the IUPAC name of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167221129) is 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is O=C1NCCn2nc3c(c21)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC3.
What is the InChIKey of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is CMGMXHXJFHYKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c18-12-2-1-9(7-11(12)17(19,20)21)16(27)24-5-3-13-10(8-24)14-15(26)22-4-6-25(14)23-13/h1-2,7H,3-6,8H2,(H,22,26).
What are the key properties of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 398.77 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167221129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).