methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C31H30ClFN4O4 — CID 73052197

IUPACmethyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1ccnc-2c1
InChIInChI=1S/C31H30ClFN4O4/c1-18-5-3-8-27(37-14-12-19(16-28(37)38)22-6-4-7-24(32)29(22)33)20-11-13-34-25(15-20)23-10-9-21(35-31(40)41-2)17-26(23)36-30(18)39/h4,6-7,9-11,13,15-18,27H,3,5,8,12,14H2,1-2H3,(H,35,40)(H,36,39)/t18-,27-/m0/s1
InChIKeyDEZNHCICTWBFEH-MYUZEXMDSA-N
MW577.06 g/mol
LogP6.83
Rot. Bonds3

About methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 73052197) has the molecular formula C31H30ClFN4O4 and a molecular weight of 577.06 g/mol. Its IUPAC name is methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
PubChem CID73052197
Molecular FormulaC31H30ClFN4O4
Molecular Weight577.06 g/mol
Exact Mass576.19
IUPAC Namemethyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1ccnc-2c1
InChIInChI=1S/C31H30ClFN4O4/c1-18-5-3-8-27(37-14-12-19(16-28(37)38)22-6-4-7-24(32)29(22)33)20-11-13-34-25(15-20)23-10-9-21(35-31(40)41-2)17-26(23)36-30(18)39/h4,6-7,9-11,13,15-18,27H,3,5,8,12,14H2,1-2H3,(H,35,40)(H,36,39)/t18-,27-/m0/s1
InChIKeyDEZNHCICTWBFEH-MYUZEXMDSA-N
XLogP6.83
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 73052197) is methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1ccnc-2c1.
What is the InChIKey of methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The InChIKey is DEZNHCICTWBFEH-MYUZEXMDSA-N. The full InChI is InChI=1S/C31H30ClFN4O4/c1-18-5-3-8-27(37-14-12-19(16-28(37)38)22-6-4-7-24(32)29(22)33)20-11-13-34-25(15-20)23-10-9-21(35-31(40)41-2)17-26(23)36-30(18)39/h4,6-7,9-11,13,15-18,27H,3,5,8,12,14H2,1-2H3,(H,35,40)(H,36,39)/t18-,27-/m0/s1.
What are the key properties of methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 577.06 g/mol, XLogP of 6.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10S,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 73052197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).