1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile

C31H24ClFN8O2 — CID 123237687

IUPAC1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C#N)nn3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H24ClFN8O2/c1-18-3-2-4-29(27-11-19(9-10-35-27)23-13-21(33)6-7-25(23)37-31(18)43)40-17-36-26(14-30(40)42)24-12-20(32)5-8-28(24)41-16-22(15-34)38-39-41/h5-14,16-18,29H,2-4H2,1H3,(H,37,43)
InChIKeyPKMILLGZKNYGCO-UHFFFAOYSA-N
MW595.04 g/mol
LogP5.57
Rot. Bonds3

About 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile

1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile (PubChem CID 123237687) has the molecular formula C31H24ClFN8O2 and a molecular weight of 595.04 g/mol. Its IUPAC name is 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
PubChem CID123237687
Molecular FormulaC31H24ClFN8O2
Molecular Weight595.04 g/mol
Exact Mass594.17
IUPAC Name1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C#N)nn3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H24ClFN8O2/c1-18-3-2-4-29(27-11-19(9-10-35-27)23-13-21(33)6-7-25(23)37-31(18)43)40-17-36-26(14-30(40)42)24-12-20(32)5-8-28(24)41-16-22(15-34)38-39-41/h5-14,16-18,29H,2-4H2,1H3,(H,37,43)
InChIKeyPKMILLGZKNYGCO-UHFFFAOYSA-N
XLogP5.57
TPSA131.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile with MolForge

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Related Compounds

14-[4-[5-chloro-2-(4-hydroxytriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 123275426
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287571
1-[4-chloro-2-[1-(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)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123461388
1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carboximidamide
CID 123602537
14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
CID 123751196
(15S)-15-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-11-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one
CID 118287465
14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 144897625
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
CID 118287451
14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
CID 123156577
(10R,14S)-14-[4-[5-chloro-2-(trifluoromethoxy)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287660
1-[4-chloro-2-[1-[3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123575304
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5,9-dimethyl-4,5,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),3,14,16-pentaen-8-one
CID 136947820

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile (CID 123237687) is 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C#N)nn3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
The InChIKey is PKMILLGZKNYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN8O2/c1-18-3-2-4-29(27-11-19(9-10-35-27)23-13-21(33)6-7-25(23)37-31(18)43)40-17-36-26(14-30(40)42)24-12-20(32)5-8-28(24)41-16-22(15-34)38-39-41/h5-14,16-18,29H,2-4H2,1H3,(H,37,43).
What are the key properties of 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile?
1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile has a molecular weight of 595.04 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 123237687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).