methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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

C33H33ClFN7O4 — CID 126607029

IUPACmethyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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(C4=CNNN4)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C33H33ClFN7O4/c1-18-4-3-5-28(26-14-19(10-12-36-26)22-7-6-21(38-33(45)46-2)16-25(22)39-32(18)44)42-13-11-20(15-29(42)43)30-23(27-17-37-41-40-27)8-9-24(34)31(30)35/h6-10,12,14-18,28,37,40-41H,3-5,11,13H2,1-2H3,(H,38,45)(H,39,44)/t18-,28+/m1/s1
InChIKeyYVUXLZGDHBZDAQ-WRHNGFHOSA-N
MW646.12 g/mol
LogP5.75
Rot. Bonds4

About methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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 126607029) has the molecular formula C33H33ClFN7O4 and a molecular weight of 646.12 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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 CID126607029
Molecular FormulaC33H33ClFN7O4
Molecular Weight646.12 g/mol
Exact Mass645.23
IUPAC Namemethyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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(C4=CNNN4)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C33H33ClFN7O4/c1-18-4-3-5-28(26-14-19(10-12-36-26)22-7-6-21(38-33(45)46-2)16-25(22)39-32(18)44)42-13-11-20(15-29(42)43)30-23(27-17-37-41-40-27)8-9-24(34)31(30)35/h6-10,12,14-18,28,37,40-41H,3-5,11,13H2,1-2H3,(H,38,45)(H,39,44)/t18-,28+/m1/s1
InChIKeyYVUXLZGDHBZDAQ-WRHNGFHOSA-N
XLogP5.75
TPSA136.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.12
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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 126607029) is methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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(C4=CNNN4)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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 YVUXLZGDHBZDAQ-WRHNGFHOSA-N. The full InChI is InChI=1S/C33H33ClFN7O4/c1-18-4-3-5-28(26-14-19(10-12-36-26)22-7-6-21(38-33(45)46-2)16-25(22)39-32(18)44)42-13-11-20(15-29(42)43)30-23(27-17-37-41-40-27)8-9-24(34)31(30)35/h6-10,12,14-18,28,37,40-41H,3-5,11,13H2,1-2H3,(H,38,45)(H,39,44)/t18-,28+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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 646.12 g/mol, XLogP of 5.75, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-[3-chloro-6-(2,3-dihydro-1H-triazol-4-yl)-2-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 126607029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).