methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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

C32H31ClF2N4O5 — CID 90060352

IUPACmethyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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(c3cc(Cl)ccc3OC(F)F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H31ClF2N4O5/c1-18-4-3-5-27(39-13-11-20(15-29(39)40)24-16-21(33)6-9-28(24)44-31(34)35)26-14-19(10-12-36-26)23-8-7-22(37-32(42)43-2)17-25(23)38-30(18)41/h6-10,12,14-18,27,31H,3-5,11,13H2,1-2H3,(H,37,42)(H,38,41)/t18-,27+/m1/s1
InChIKeyJZYPLLYGYCRDFQ-CLYVBNDRSA-N
MW625.07 g/mol
LogP7.30
Rot. Bonds5

About methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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-[5-chloro-2-(difluoromethoxy)phenyl]-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 90060352) has the molecular formula C32H31ClF2N4O5 and a molecular weight of 625.07 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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-[5-chloro-2-(difluoromethoxy)phenyl]-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 CID90060352
Molecular FormulaC32H31ClF2N4O5
Molecular Weight625.07 g/mol
Exact Mass624.20
IUPAC Namemethyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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(c3cc(Cl)ccc3OC(F)F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H31ClF2N4O5/c1-18-4-3-5-27(39-13-11-20(15-29(39)40)24-16-21(33)6-9-28(24)44-31(34)35)26-14-19(10-12-36-26)23-8-7-22(37-32(42)43-2)17-25(23)38-30(18)41/h6-10,12,14-18,27,31H,3-5,11,13H2,1-2H3,(H,37,42)(H,38,41)/t18-,27+/m1/s1
InChIKeyJZYPLLYGYCRDFQ-CLYVBNDRSA-N
XLogP7.30
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.07
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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-[5-chloro-2-(difluoromethoxy)phenyl]-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-[5-chloro-2-(difluoromethoxy)phenyl]-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 90060352) is methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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-[5-chloro-2-(difluoromethoxy)phenyl]-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-[5-chloro-2-(difluoromethoxy)phenyl]-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(c3cc(Cl)ccc3OC(F)F)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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 JZYPLLYGYCRDFQ-CLYVBNDRSA-N. The full InChI is InChI=1S/C32H31ClF2N4O5/c1-18-4-3-5-27(39-13-11-20(15-29(39)40)24-16-21(33)6-9-28(24)44-31(34)35)26-14-19(10-12-36-26)23-8-7-22(37-32(42)43-2)17-25(23)38-30(18)41/h6-10,12,14-18,27,31H,3-5,11,13H2,1-2H3,(H,37,42)(H,38,41)/t18-,27+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-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-[5-chloro-2-(difluoromethoxy)phenyl]-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 625.07 g/mol, XLogP of 7.30, 5 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-[5-chloro-2-(difluoromethoxy)phenyl]-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 90060352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).