methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C34H31FN6O5 — CID 73053133

IUPACmethyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(C#N)ccc(C#N)c3F)=CC1=O)c1cc-2cc(OC)n1
InChIInChI=1S/C34H31FN6O5/c1-19-5-4-6-28(41-12-11-20(15-30(41)42)31-21(17-36)7-8-22(18-37)32(31)35)27-13-23(14-29(39-27)45-2)25-10-9-24(38-34(44)46-3)16-26(25)40-33(19)43/h7-10,13-16,19,28H,4-6,11-12H2,1-3H3,(H,38,44)(H,40,43)/t19-,28+/m1/s1
InChIKeyFJMCAFXMYKYZAO-GDJIYFAZSA-N
MW622.66 g/mol
LogP5.93
Rot. Bonds4

About methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 73053133) has the molecular formula C34H31FN6O5 and a molecular weight of 622.66 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID73053133
Molecular FormulaC34H31FN6O5
Molecular Weight622.66 g/mol
Exact Mass622.23
IUPAC Namemethyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(C#N)ccc(C#N)c3F)=CC1=O)c1cc-2cc(OC)n1
InChIInChI=1S/C34H31FN6O5/c1-19-5-4-6-28(41-12-11-20(15-30(41)42)31-21(17-36)7-8-22(18-37)32(31)35)27-13-23(14-29(39-27)45-2)25-10-9-24(38-34(44)46-3)16-26(25)40-33(19)43/h7-10,13-16,19,28H,4-6,11-12H2,1-3H3,(H,38,44)(H,40,43)/t19-,28+/m1/s1
InChIKeyFJMCAFXMYKYZAO-GDJIYFAZSA-N
XLogP5.93
TPSA157.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 73053133) is methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(C#N)ccc(C#N)c3F)=CC1=O)c1cc-2cc(OC)n1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is FJMCAFXMYKYZAO-GDJIYFAZSA-N. The full InChI is InChI=1S/C34H31FN6O5/c1-19-5-4-6-28(41-12-11-20(15-30(41)42)31-21(17-36)7-8-22(18-37)32(31)35)27-13-23(14-29(39-27)45-2)25-10-9-24(38-34(44)46-3)16-26(25)40-33(19)43/h7-10,13-16,19,28H,4-6,11-12H2,1-3H3,(H,38,44)(H,40,43)/t19-,28+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 622.66 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(3,6-dicyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 73053133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).