methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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

C35H40ClFN4O5 — CID 126606794

IUPACmethyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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
SMILESC/C=C\C(Cl)=C(\F)C(C1=CC(=O)N(C2CCCC(C)C(=O)Nc3cc(NC(=O)OC)ccc3-c3cc(OC)nc2c3)CC1)=C(C)C
InChIInChI=1S/C35H40ClFN4O5/c1-7-9-26(36)33(37)32(20(2)3)22-14-15-41(31(42)18-22)29-11-8-10-21(4)34(43)40-27-19-24(38-35(44)46-6)12-13-25(27)23-16-28(29)39-30(17-23)45-5/h7,9,12-13,16-19,21,29H,8,10-11,14-15H2,1-6H3,(H,38,44)(H,40,43)/b9-7-,33-26-
InChIKeyVAFAXIBFXPNDGO-ZJKNLXCASA-N
MW651.18 g/mol
LogP8.23
Rot. Bonds6

About methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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 126606794) has the molecular formula C35H40ClFN4O5 and a molecular weight of 651.18 g/mol. Its IUPAC name is methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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 CID126606794
Molecular FormulaC35H40ClFN4O5
Molecular Weight651.18 g/mol
Exact Mass650.27
IUPAC Namemethyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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
SMILESC/C=C\C(Cl)=C(\F)C(C1=CC(=O)N(C2CCCC(C)C(=O)Nc3cc(NC(=O)OC)ccc3-c3cc(OC)nc2c3)CC1)=C(C)C
InChIInChI=1S/C35H40ClFN4O5/c1-7-9-26(36)33(37)32(20(2)3)22-14-15-41(31(42)18-22)29-11-8-10-21(4)34(43)40-27-19-24(38-35(44)46-6)12-13-25(27)23-16-28(29)39-30(17-23)45-5/h7,9,12-13,16-19,21,29H,8,10-11,14-15H2,1-6H3,(H,38,44)(H,40,43)/b9-7-,33-26-
InChIKeyVAFAXIBFXPNDGO-ZJKNLXCASA-N
XLogP8.23
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.18
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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 126606794) is methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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 C/C=C\C(Cl)=C(\F)C(C1=CC(=O)N(C2CCCC(C)C(=O)Nc3cc(NC(=O)OC)ccc3-c3cc(OC)nc2c3)CC1)=C(C)C.
What is the InChIKey of methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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 VAFAXIBFXPNDGO-ZJKNLXCASA-N. The full InChI is InChI=1S/C35H40ClFN4O5/c1-7-9-26(36)33(37)32(20(2)3)22-14-15-41(31(42)18-22)29-11-8-10-21(4)34(43)40-27-19-24(38-35(44)46-6)12-13-25(27)23-16-28(29)39-30(17-23)45-5/h7,9,12-13,16-19,21,29H,8,10-11,14-15H2,1-6H3,(H,38,44)(H,40,43)/b9-7-,33-26-.
What are the key properties of methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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 651.18 g/mol, XLogP of 8.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[4-[(4Z,6Z)-5-chloro-4-fluoro-2-methylocta-2,4,6-trien-3-yl]-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 126606794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).