(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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

C30H24ClF2N7O2 — CID 118287574

IUPAC(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4ccnn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C30H24ClF2N7O2/c1-17-3-2-4-25(23-13-18(9-10-34-23)20-14-19(32)5-7-22(20)37-30(17)42)39-16-35-24(15-27(39)41)28-26(40-12-11-36-38-40)8-6-21(31)29(28)33/h5-17,25H,2-4H2,1H3,(H,37,42)/t17-,25+/m1/s1
InChIKeyQCMKCIPKLAJHEL-NSYGIPOTSA-N
MW588.02 g/mol
LogP5.83
Rot. Bonds3

About (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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

(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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 (PubChem CID 118287574) has the molecular formula C30H24ClF2N7O2 and a molecular weight of 588.02 g/mol. Its IUPAC name is (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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.

Molecular Properties

Compound Name(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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
PubChem CID118287574
Molecular FormulaC30H24ClF2N7O2
Molecular Weight588.02 g/mol
Exact Mass587.16
IUPAC Name(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4ccnn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C30H24ClF2N7O2/c1-17-3-2-4-25(23-13-18(9-10-34-23)20-14-19(32)5-7-22(20)37-30(17)42)39-16-35-24(15-27(39)41)28-26(40-12-11-36-38-40)8-6-21(31)29(28)33/h5-17,25H,2-4H2,1H3,(H,37,42)/t17-,25+/m1/s1
InChIKeyQCMKCIPKLAJHEL-NSYGIPOTSA-N
XLogP5.83
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.02
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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?
The IUPAC name of (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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 118287574) is (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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.
What is the SMILES notation for (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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?
The canonical SMILES for (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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 is C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4ccnn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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?
The InChIKey is QCMKCIPKLAJHEL-NSYGIPOTSA-N. The full InChI is InChI=1S/C30H24ClF2N7O2/c1-17-3-2-4-25(23-13-18(9-10-34-23)20-14-19(32)5-7-22(20)37-30(17)42)39-16-35-24(15-27(39)41)28-26(40-12-11-36-38-40)8-6-21(31)29(28)33/h5-17,25H,2-4H2,1H3,(H,37,42)/t17-,25+/m1/s1.
What are the key properties of (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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?
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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 has a molecular weight of 588.02 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(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 is sourced from PubChem (CID 118287574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).