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

C30H28F3N5O4 — CID 139268805

IUPACmethyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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(-c3ccccc3C(F)(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1
InChIInChI=1S/C30H28F3N5O4/c1-17-27-21-13-12-19(35-29(40)42-2)15-24(21)36-26(39)10-6-4-8-22(28(34-17)37-27)25-14-11-18(16-38(25)41)20-7-3-5-9-23(20)30(31,32)33/h3,5,7,9,11-16,22H,4,6,8,10H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t22-/m1/s1
InChIKeyCHGFKSDZFXYHGV-JOCHJYFZSA-N
MW579.58 g/mol
LogP6.53
Rot. Bonds3

About methyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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 139268805) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is methyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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 CID139268805
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Namemethyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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(-c3ccccc3C(F)(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1
InChIInChI=1S/C30H28F3N5O4/c1-17-27-21-13-12-19(35-29(40)42-2)15-24(21)36-26(39)10-6-4-8-22(28(34-17)37-27)25-14-11-18(16-38(25)41)20-7-3-5-9-23(20)30(31,32)33/h3,5,7,9,11-16,22H,4,6,8,10H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t22-/m1/s1
InChIKeyCHGFKSDZFXYHGV-JOCHJYFZSA-N
XLogP6.53
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 56.53
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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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 139268805) is methyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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(-c3ccccc3C(F)(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1.
What is the InChIKey of methyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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 CHGFKSDZFXYHGV-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-17-27-21-13-12-19(35-29(40)42-2)15-24(21)36-26(39)10-6-4-8-22(28(34-17)37-27)25-14-11-18(16-38(25)41)20-7-3-5-9-23(20)30(31,32)33/h3,5,7,9,11-16,22H,4,6,8,10H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t22-/m1/s1.
What are the key properties of methyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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 579.58 g/mol, XLogP of 6.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14R)-17-methyl-14-[1-oxido-5-[2-(trifluoromethyl)phenyl]pyridin-1-ium-2-yl]-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 139268805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).