14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C31H23Cl2F3N6O3 — CID 123922718

IUPAC14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1CC(O)CC(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H23Cl2F3N6O3/c1-15-6-20(43)11-26(17-7-16(8-19(35)9-17)21-10-18(34)2-4-23(21)38-31(15)45)41-14-37-24(12-28(41)44)29-25(5-3-22(32)30(29)36)42-13-27(33)39-40-42/h2-5,7-10,12-15,20,26,43H,6,11H2,1H3,(H,38,45)
InChIKeyKWAUOUCMIIPCIK-UHFFFAOYSA-N
MW655.46 g/mol
LogP6.20
Rot. Bonds3

About 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 123922718) has the molecular formula C31H23Cl2F3N6O3 and a molecular weight of 655.46 g/mol. Its IUPAC name is 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID123922718
Molecular FormulaC31H23Cl2F3N6O3
Molecular Weight655.46 g/mol
Exact Mass654.12
IUPAC Name14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1CC(O)CC(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H23Cl2F3N6O3/c1-15-6-20(43)11-26(17-7-16(8-19(35)9-17)21-10-18(34)2-4-23(21)38-31(15)45)41-14-37-24(12-28(41)44)29-25(5-3-22(32)30(29)36)42-13-27(33)39-40-42/h2-5,7-10,12-15,20,26,43H,6,11H2,1H3,(H,38,45)
InChIKeyKWAUOUCMIIPCIK-UHFFFAOYSA-N
XLogP6.20
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.46
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 123922718) is 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.
What is the SMILES notation for 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is CC1CC(O)CC(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is KWAUOUCMIIPCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F3N6O3/c1-15-6-20(43)11-26(17-7-16(8-19(35)9-17)21-10-18(34)2-4-23(21)38-31(15)45)41-14-37-24(12-28(41)44)29-25(5-3-22(32)30(29)36)42-13-27(33)39-40-42/h2-5,7-10,12-15,20,26,43H,6,11H2,1H3,(H,38,45).
What are the key properties of 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 655.46 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4,17-difluoro-12-hydroxy-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 123922718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).