methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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

C36H40ClFN4O4 — CID 123259752

IUPACmethyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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(C)CCCC(N1CCC(C3=C(C)CCC=CC(Cl)=C3F)C3CC3C1=O)c1cc-2ccn1
InChIInChI=1S/C36H40ClFN4O4/c1-20-7-4-5-9-28(37)33(38)32(20)25-14-16-42(35(44)27-19-26(25)27)31-10-6-8-21(2)34(43)41-29-18-23(40-36(45)46-3)11-12-24(29)22-13-15-39-30(31)17-22/h5,9,11-13,15,17-18,21,25-27,31H,4,6-8,10,14,16,19H2,1-3H3,(H,40,45)(H,41,43)
InChIKeyRXVOECNHQKJITF-UHFFFAOYSA-N
MW647.19 g/mol
LogP8.30
Rot. Bonds3

About methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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 123259752) has the molecular formula C36H40ClFN4O4 and a molecular weight of 647.19 g/mol. Its IUPAC name is methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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 CID123259752
Molecular FormulaC36H40ClFN4O4
Molecular Weight647.19 g/mol
Exact Mass646.27
IUPAC Namemethyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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(C)CCCC(N1CCC(C3=C(C)CCC=CC(Cl)=C3F)C3CC3C1=O)c1cc-2ccn1
InChIInChI=1S/C36H40ClFN4O4/c1-20-7-4-5-9-28(37)33(38)32(20)25-14-16-42(35(44)27-19-26(25)27)31-10-6-8-21(2)34(43)41-29-18-23(40-36(45)46-3)11-12-24(29)22-13-15-39-30(31)17-22/h5,9,11-13,15,17-18,21,25-27,31H,4,6-8,10,14,16,19H2,1-3H3,(H,40,45)(H,41,43)
InChIKeyRXVOECNHQKJITF-UHFFFAOYSA-N
XLogP8.30
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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 123259752) is methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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(C)CCCC(N1CCC(C3=C(C)CCC=CC(Cl)=C3F)C3CC3C1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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 RXVOECNHQKJITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN4O4/c1-20-7-4-5-9-28(37)33(38)32(20)25-14-16-42(35(44)27-19-26(25)27)31-10-6-8-21(2)34(43)41-29-18-23(40-36(45)46-3)11-12-24(29)22-13-15-39-30(31)17-22/h5,9,11-13,15,17-18,21,25-27,31H,4,6-8,10,14,16,19H2,1-3H3,(H,40,45)(H,41,43).
What are the key properties of methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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 647.19 g/mol, XLogP of 8.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[6-(7-chloro-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl)-2-oxo-3-azabicyclo[5.1.0]octan-3-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 123259752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).