(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

C29H23ClF4N4O3 — CID 118287660

IUPAC(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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3OC(F)(F)F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C29H23ClF4N4O3/c1-16-3-2-4-25(24-11-17(9-10-35-24)20-13-19(31)6-7-22(20)37-28(16)40)38-15-36-23(14-27(38)39)21-12-18(30)5-8-26(21)41-29(32,33)34/h5-16,25H,2-4H2,1H3,(H,37,40)/t16-,25+/m1/s1
InChIKeyQXXKIBBJGJSUGL-CPJLOUKISA-N
MW586.97 g/mol
LogP7.01
Rot. Bonds3

About (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

(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 (PubChem CID 118287660) has the molecular formula C29H23ClF4N4O3 and a molecular weight of 586.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118287660
Molecular FormulaC29H23ClF4N4O3
Molecular Weight586.97 g/mol
Exact Mass586.14
IUPAC Name(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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3OC(F)(F)F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C29H23ClF4N4O3/c1-16-3-2-4-25(24-11-17(9-10-35-24)20-13-19(31)6-7-22(20)37-28(16)40)38-15-36-23(14-27(38)39)21-12-18(30)5-8-26(21)41-29(32,33)34/h5-16,25H,2-4H2,1H3,(H,37,40)/t16-,25+/m1/s1
InChIKeyQXXKIBBJGJSUGL-CPJLOUKISA-N
XLogP7.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.97
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3OC(F)(F)F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of (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?
The InChIKey is QXXKIBBJGJSUGL-CPJLOUKISA-N. The full InChI is InChI=1S/C29H23ClF4N4O3/c1-16-3-2-4-25(24-11-17(9-10-35-24)20-13-19(31)6-7-22(20)37-28(16)40)38-15-36-23(14-27(38)39)21-12-18(30)5-8-26(21)41-29(32,33)34/h5-16,25H,2-4H2,1H3,(H,37,40)/t16-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.97 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118287660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).