13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C28H23ClF5N5O2 — CID 123562242

IUPAC13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)C(n2ccc(-c3c(C(F)(F)F)ccc(Cl)c3F)cc2=O)CCC1F
InChIInChI=1S/C28H23ClF5N5O2/c1-14-19(30)5-6-22(20-11-16(7-9-35-20)26-21(37-27(14)41)13-36-38(26)2)39-10-8-15(12-23(39)40)24-17(28(32,33)34)3-4-18(29)25(24)31/h3-4,7-14,19,22H,5-6H2,1-2H3,(H,37,41)
InChIKeyOGRMNVKGYHQEEL-UHFFFAOYSA-N
MW591.97 g/mol
LogP6.42
Rot. Bonds2

About 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 123562242) has the molecular formula C28H23ClF5N5O2 and a molecular weight of 591.97 g/mol. Its IUPAC name is 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID123562242
Molecular FormulaC28H23ClF5N5O2
Molecular Weight591.97 g/mol
Exact Mass591.15
IUPAC Name13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)C(n2ccc(-c3c(C(F)(F)F)ccc(Cl)c3F)cc2=O)CCC1F
InChIInChI=1S/C28H23ClF5N5O2/c1-14-19(30)5-6-22(20-11-16(7-9-35-20)26-21(37-27(14)41)13-36-38(26)2)39-10-8-15(12-23(39)40)24-17(28(32,33)34)3-4-18(29)25(24)31/h3-4,7-14,19,22H,5-6H2,1-2H3,(H,37,41)
InChIKeyOGRMNVKGYHQEEL-UHFFFAOYSA-N
XLogP6.42
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.97
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Related Compounds

(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 126618032
4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-(8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)pyridin-2-one
CID 123841692
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 175861367
13-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167038909
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118286911
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 126627749
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285612
13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123962386
(9R,13S)-13-[4-(3-fluoro-4-methyl-2-pyridinyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277183
13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 144897759
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277264
tert-butyl N-(10-fluoro-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)carbamate
CID 123310685

Frequently Asked Questions

What is the IUPAC name of 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 123562242) is 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)C(n2ccc(-c3c(C(F)(F)F)ccc(Cl)c3F)cc2=O)CCC1F.
What is the InChIKey of 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is OGRMNVKGYHQEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF5N5O2/c1-14-19(30)5-6-22(20-11-16(7-9-35-20)26-21(37-27(14)41)13-36-38(26)2)39-10-8-15(12-23(39)40)24-17(28(32,33)34)3-4-18(29)25(24)31/h3-4,7-14,19,22H,5-6H2,1-2H3,(H,37,41).
What are the key properties of 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 591.97 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 123562242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).