methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate

C34H29FN4O4 — CID 90060517

IUPACmethyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1cccc(c1)[C@@H](N1CCC(c3c(C#N)ccc(C#N)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C34H29FN4O4/c1-20-5-3-8-29(39-14-13-23(17-30(39)40)31-25(18-36)9-10-26(19-37)32(31)35)22-7-4-6-21(15-22)27-16-24(34(42)43-2)11-12-28(27)38-33(20)41/h4,6-7,9-12,15-17,20,29H,3,5,8,13-14H2,1-2H3,(H,38,41)/t20-,29+/m1/s1
InChIKeyUVLCKUPXQUONLR-OLILMLBXSA-N
MW576.63 g/mol
LogP6.14
Rot. Bonds3

About methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate

methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate (PubChem CID 90060517) has the molecular formula C34H29FN4O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate
PubChem CID90060517
Molecular FormulaC34H29FN4O4
Molecular Weight576.63 g/mol
Exact Mass576.22
IUPAC Namemethyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1cccc(c1)[C@@H](N1CCC(c3c(C#N)ccc(C#N)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C34H29FN4O4/c1-20-5-3-8-29(39-14-13-23(17-30(39)40)31-25(18-36)9-10-26(19-37)32(31)35)22-7-4-6-21(15-22)27-16-24(34(42)43-2)11-12-28(27)38-33(20)41/h4,6-7,9-12,15-17,20,29H,3,5,8,13-14H2,1-2H3,(H,38,41)/t20-,29+/m1/s1
InChIKeyUVLCKUPXQUONLR-OLILMLBXSA-N
XLogP6.14
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate?
The IUPAC name of methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate (CID 90060517) is methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate.
What is the SMILES notation for methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate?
The canonical SMILES for methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate is COC(=O)c1ccc2c(c1)-c1cccc(c1)[C@@H](N1CCC(c3c(C#N)ccc(C#N)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.
What is the InChIKey of methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate?
The InChIKey is UVLCKUPXQUONLR-OLILMLBXSA-N. The full InChI is InChI=1S/C34H29FN4O4/c1-20-5-3-8-29(39-14-13-23(17-30(39)40)31-25(18-36)9-10-26(19-37)32(31)35)22-7-4-6-21(15-22)27-16-24(34(42)43-2)11-12-28(27)38-33(20)41/h4,6-7,9-12,15-17,20,29H,3,5,8,13-14H2,1-2H3,(H,38,41)/t20-,29+/m1/s1.
What are the key properties of methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate?
methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate has a molecular weight of 576.63 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate is sourced from PubChem (CID 90060517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).