methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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

C32H30FN5O4 — CID 73053131

IUPACmethyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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(F)cccc3C#N)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H30FN5O4/c1-19-5-3-8-28(38-14-12-21(16-29(38)39)30-22(18-34)6-4-7-25(30)33)27-15-20(11-13-35-27)24-10-9-23(36-32(41)42-2)17-26(24)37-31(19)40/h4,6-7,9-11,13,15-17,19,28H,3,5,8,12,14H2,1-2H3,(H,36,41)(H,37,40)/t19-,28+/m1/s1
InChIKeyHLWOCEXYCJLWGO-GDJIYFAZSA-N
MW567.62 g/mol
LogP6.05
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 73053131) has the molecular formula C32H30FN5O4 and a molecular weight of 567.62 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 CID73053131
Molecular FormulaC32H30FN5O4
Molecular Weight567.62 g/mol
Exact Mass567.23
IUPAC Namemethyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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(F)cccc3C#N)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H30FN5O4/c1-19-5-3-8-28(38-14-12-21(16-29(38)39)30-22(18-34)6-4-7-25(30)33)27-15-20(11-13-35-27)24-10-9-23(36-32(41)42-2)17-26(24)37-31(19)40/h4,6-7,9-11,13,15-17,19,28H,3,5,8,12,14H2,1-2H3,(H,36,41)(H,37,40)/t19-,28+/m1/s1
InChIKeyHLWOCEXYCJLWGO-GDJIYFAZSA-N
XLogP6.05
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 73053131) is methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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(F)cccc3C#N)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 HLWOCEXYCJLWGO-GDJIYFAZSA-N. The full InChI is InChI=1S/C32H30FN5O4/c1-19-5-3-8-28(38-14-12-21(16-29(38)39)30-22(18-34)6-4-7-25(30)33)27-15-20(11-13-35-27)24-10-9-23(36-32(41)42-2)17-26(24)37-31(19)40/h4,6-7,9-11,13,15-17,19,28H,3,5,8,12,14H2,1-2H3,(H,36,41)(H,37,40)/t19-,28+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 567.62 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(2-cyano-6-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 73053131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).