6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one

C30H25Cl2F2N7O — CID 123623596

IUPAC6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
SMILESCC1CCCC(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1
InChIInChI=1S/C30H25Cl2F2N7O/c1-17-3-2-4-25(23-11-18(9-10-35-23)20-12-19(33)5-7-22(20)36-14-17)40-16-37-24(13-28(40)42)29-26(8-6-21(31)30(29)34)41-15-27(32)38-39-41/h5-13,15-17,25,36H,2-4,14H2,1H3
InChIKeyVJAMQZZPGVGNTG-UHFFFAOYSA-N
MW608.48 g/mol
LogP6.96
Rot. Bonds3

About 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one

6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one (PubChem CID 123623596) has the molecular formula C30H25Cl2F2N7O and a molecular weight of 608.48 g/mol. Its IUPAC name is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
PubChem CID123623596
Molecular FormulaC30H25Cl2F2N7O
Molecular Weight608.48 g/mol
Exact Mass607.15
IUPAC Name6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
SMILESCC1CCCC(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1
InChIInChI=1S/C30H25Cl2F2N7O/c1-17-3-2-4-25(23-11-18(9-10-35-23)20-12-19(33)5-7-22(20)36-14-17)40-16-37-24(13-28(40)42)29-26(8-6-21(31)30(29)34)41-15-27(32)38-39-41/h5-13,15-17,25,36H,2-4,14H2,1H3
InChIKeyVJAMQZZPGVGNTG-UHFFFAOYSA-N
XLogP6.96
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.48
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?
The IUPAC name of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one (CID 123623596) is 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one.
What is the SMILES notation for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?
The canonical SMILES for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one is CC1CCCC(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1.
What is the InChIKey of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?
The InChIKey is VJAMQZZPGVGNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2F2N7O/c1-17-3-2-4-25(23-11-18(9-10-35-23)20-12-19(33)5-7-22(20)36-14-17)40-16-37-24(13-28(40)42)29-26(8-6-21(31)30(29)34)41-15-27(32)38-39-41/h5-13,15-17,25,36H,2-4,14H2,1H3.
What are the key properties of 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?
6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one has a molecular weight of 608.48 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one is sourced from PubChem (CID 123623596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).