methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C32H27F4N7O4 — CID 139268799

IUPACmethyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1ncc-2[nH]1
InChIInChI=1S/C32H27F4N7O4/c1-47-31(45)39-20-10-11-21-24(13-20)40-28(44)8-3-2-5-22(30-37-15-25(21)41-30)26-12-9-18(16-43(26)46)29-23(33)6-4-7-27(29)42-17-19(14-38-42)32(34,35)36/h4,6-7,9-17,22H,2-3,5,8H2,1H3,(H,37,41)(H,39,45)(H,40,44)/t22-/m1/s1
InChIKeyHIOJWPJKHKDJAT-JOCHJYFZSA-N
MW649.61 g/mol
LogP6.54
Rot. Bonds4

About methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 139268799) has the molecular formula C32H27F4N7O4 and a molecular weight of 649.61 g/mol. Its IUPAC name is methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID139268799
Molecular FormulaC32H27F4N7O4
Molecular Weight649.61 g/mol
Exact Mass649.21
IUPAC Namemethyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1ncc-2[nH]1
InChIInChI=1S/C32H27F4N7O4/c1-47-31(45)39-20-10-11-21-24(13-20)40-28(44)8-3-2-5-22(30-37-15-25(21)41-30)26-12-9-18(16-43(26)46)29-23(33)6-4-7-27(29)42-17-19(14-38-42)32(34,35)36/h4,6-7,9-17,22H,2-3,5,8H2,1H3,(H,37,41)(H,39,45)(H,40,44)/t22-/m1/s1
InChIKeyHIOJWPJKHKDJAT-JOCHJYFZSA-N
XLogP6.54
TPSA140.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-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-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 139268799) is methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)cccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is HIOJWPJKHKDJAT-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H27F4N7O4/c1-47-31(45)39-20-10-11-21-24(13-20)40-28(44)8-3-2-5-22(30-37-15-25(21)41-30)26-12-9-18(16-43(26)46)29-23(33)6-4-7-27(29)42-17-19(14-38-42)32(34,35)36/h4,6-7,9-17,22H,2-3,5,8H2,1H3,(H,37,41)(H,39,45)(H,40,44)/t22-/m1/s1.
What are the key properties of methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 649.61 g/mol, XLogP of 6.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14R)-14-[5-[2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 139268799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).