14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C30H24Cl2F2N8O2 — CID 123711531

IUPAC14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1C(=O)Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)CCN1C
InChIInChI=1S/C30H24Cl2F2N8O2/c1-16-30(44)37-21-5-3-18(33)12-19(21)17-7-9-35-22(11-17)24(8-10-40(16)2)41-15-36-23(13-27(41)43)28-25(6-4-20(31)29(28)34)42-14-26(32)38-39-42/h3-7,9,11-16,24H,8,10H2,1-2H3,(H,37,44)
InChIKeyQKFGPRUIOHSXPM-UHFFFAOYSA-N
MW637.48 g/mol
LogP5.39
Rot. Bonds3

About 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 123711531) has the molecular formula C30H24Cl2F2N8O2 and a molecular weight of 637.48 g/mol. Its IUPAC name is 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID123711531
Molecular FormulaC30H24Cl2F2N8O2
Molecular Weight637.48 g/mol
Exact Mass636.14
IUPAC Name14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1C(=O)Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)CCN1C
InChIInChI=1S/C30H24Cl2F2N8O2/c1-16-30(44)37-21-5-3-18(33)12-19(21)17-7-9-35-22(11-17)24(8-10-40(16)2)41-15-36-23(13-27(41)43)28-25(6-4-20(31)29(28)34)42-14-26(32)38-39-42/h3-7,9,11-16,24H,8,10H2,1-2H3,(H,37,44)
InChIKeyQKFGPRUIOHSXPM-UHFFFAOYSA-N
XLogP5.39
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 123711531) is 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is CC1C(=O)Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)CCN1C.
What is the InChIKey of 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is QKFGPRUIOHSXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F2N8O2/c1-16-30(44)37-21-5-3-18(33)12-19(21)17-7-9-35-22(11-17)24(8-10-40(16)2)41-15-36-23(13-27(41)43)28-25(6-4-20(31)29(28)34)42-14-26(32)38-39-42/h3-7,9,11-16,24H,8,10H2,1-2H3,(H,37,44).
What are the key properties of 14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 637.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 123711531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).