6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one

C28H26Cl2FN9O — CID 118277189

IUPAC6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1
InChIInChI=1S/C28H26Cl2FN9O/c1-16-4-3-5-22(19-10-17(8-9-32-19)28-21(33-12-16)13-35-38(28)2)39-15-34-20(11-25(39)41)26-23(7-6-18(29)27(26)31)40-14-24(30)36-37-40/h6-11,13-16,22,33H,3-5,12H2,1-2H3/t16-,22+/m1/s1
InChIKeyXOBFFLTXSXDOFP-ZHRRBRCNSA-N
MW594.48 g/mol
LogP5.55
Rot. Bonds3

About 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one

6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one (PubChem CID 118277189) has the molecular formula C28H26Cl2FN9O and a molecular weight of 594.48 g/mol. Its IUPAC name is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
PubChem CID118277189
Molecular FormulaC28H26Cl2FN9O
Molecular Weight594.48 g/mol
Exact Mass593.16
IUPAC Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1
InChIInChI=1S/C28H26Cl2FN9O/c1-16-4-3-5-22(19-10-17(8-9-32-19)28-21(33-12-16)13-35-38(28)2)39-15-34-20(11-25(39)41)26-23(7-6-18(29)27(26)31)40-14-24(30)36-37-40/h6-11,13-16,22,33H,3-5,12H2,1-2H3/t16-,22+/m1/s1
InChIKeyXOBFFLTXSXDOFP-ZHRRBRCNSA-N
XLogP5.55
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one with MolForge

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Related Compounds

Milvexian
CID 118277544
5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 140930129
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-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 118277128
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-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 118285705
CID 118286034
CID 118286034
CID 118286035
CID 118286035
5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389636
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-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 118285608
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285609
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285618
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285621
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclobutyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285639

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one (CID 118277189) is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The canonical SMILES for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one is C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1.
What is the InChIKey of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The InChIKey is XOBFFLTXSXDOFP-ZHRRBRCNSA-N. The full InChI is InChI=1S/C28H26Cl2FN9O/c1-16-4-3-5-22(19-10-17(8-9-32-19)28-21(33-12-16)13-35-38(28)2)39-15-34-20(11-25(39)41)26-23(7-6-18(29)27(26)31)40-14-24(30)36-37-40/h6-11,13-16,22,33H,3-5,12H2,1-2H3/t16-,22+/m1/s1.
What are the key properties of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one has a molecular weight of 594.48 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one is sourced from PubChem (CID 118277189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).