methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C30H27F4N5O4 — CID 139268806

IUPACmethyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3C(F)(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1
InChIInChI=1S/C30H27F4N5O4/c1-16-27-19-12-11-18(36-29(41)43-2)14-23(19)37-25(40)9-4-3-6-20(28(35-16)38-27)24-13-10-17(15-39(24)42)26-21(30(32,33)34)7-5-8-22(26)31/h5,7-8,10-15,20H,3-4,6,9H2,1-2H3,(H,35,38)(H,36,41)(H,37,40)/t20-/m1/s1
InChIKeyPGSAHHBOACEADY-HXUWFJFHSA-N
MW597.57 g/mol
LogP6.67
Rot. Bonds3

About methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 139268806) has the molecular formula C30H27F4N5O4 and a molecular weight of 597.57 g/mol. Its IUPAC name is methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID139268806
Molecular FormulaC30H27F4N5O4
Molecular Weight597.57 g/mol
Exact Mass597.20
IUPAC Namemethyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3C(F)(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1
InChIInChI=1S/C30H27F4N5O4/c1-16-27-19-12-11-18(36-29(41)43-2)14-23(19)37-25(40)9-4-3-6-20(28(35-16)38-27)24-13-10-17(15-39(24)42)26-21(30(32,33)34)7-5-8-22(26)31/h5,7-8,10-15,20H,3-4,6,9H2,1-2H3,(H,35,38)(H,36,41)(H,37,40)/t20-/m1/s1
InChIKeyPGSAHHBOACEADY-HXUWFJFHSA-N
XLogP6.67
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 139268806) is methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3C(F)(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1.
What is the InChIKey of methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is PGSAHHBOACEADY-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27F4N5O4/c1-16-27-19-12-11-18(36-29(41)43-2)14-23(19)37-25(40)9-4-3-6-20(28(35-16)38-27)24-13-10-17(15-39(24)42)26-21(30(32,33)34)7-5-8-22(26)31/h5,7-8,10-15,20H,3-4,6,9H2,1-2H3,(H,35,38)(H,36,41)(H,37,40)/t20-/m1/s1.
What are the key properties of methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 597.57 g/mol, XLogP of 6.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14R)-14-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 139268806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).