(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

C33H31ClFN5O2 — CID 90060404

IUPAC(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(-c4cnn(C)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C33H31ClFN5O2/c1-20-6-5-9-29(28-16-21(12-14-36-28)24-7-3-4-8-27(24)38-33(20)42)40-15-13-22(17-30(40)41)31-25(10-11-26(34)32(31)35)23-18-37-39(2)19-23/h3-4,7-8,10-12,14,16-20,29H,5-6,9,13,15H2,1-2H3,(H,38,42)/t20-,29+/m1/s1
InChIKeyIRQQHHGYQUYTOU-OLILMLBXSA-N
MW584.10 g/mol
LogP7.06
Rot. Bonds3

About (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 90060404) has the molecular formula C33H31ClFN5O2 and a molecular weight of 584.10 g/mol. Its IUPAC name is (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
PubChem CID90060404
Molecular FormulaC33H31ClFN5O2
Molecular Weight584.10 g/mol
Exact Mass583.22
IUPAC Name(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(-c4cnn(C)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C33H31ClFN5O2/c1-20-6-5-9-29(28-16-21(12-14-36-28)24-7-3-4-8-27(24)38-33(20)42)40-15-13-22(17-30(40)41)31-25(10-11-26(34)32(31)35)23-18-37-39(2)19-23/h3-4,7-8,10-12,14,16-20,29H,5-6,9,13,15H2,1-2H3,(H,38,42)/t20-,29+/m1/s1
InChIKeyIRQQHHGYQUYTOU-OLILMLBXSA-N
XLogP7.06
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.10
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-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-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 90060404) is (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.
What is the SMILES notation for (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](N2CCC(c3c(-c4cnn(C)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O.
What is the InChIKey of (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The InChIKey is IRQQHHGYQUYTOU-OLILMLBXSA-N. The full InChI is InChI=1S/C33H31ClFN5O2/c1-20-6-5-9-29(28-16-21(12-14-36-28)24-7-3-4-8-27(24)38-33(20)42)40-15-13-22(17-30(40)41)31-25(10-11-26(34)32(31)35)23-18-37-39(2)19-23/h3-4,7-8,10-12,14,16-20,29H,5-6,9,13,15H2,1-2H3,(H,38,42)/t20-,29+/m1/s1.
What are the key properties of (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 584.10 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 90060404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).