methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C31H26ClFN8O4 — CID 139268737

IUPACmethyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])c1cc-2ncc1F
InChIInChI=1S/C31H26ClFN8O4/c1-45-31(43)36-20-8-9-22-26-14-24(25(33)15-34-26)21(4-2-3-5-30(42)37-27(22)13-20)29-10-6-18(16-41(29)44)23-12-19(32)7-11-28(23)40-17-35-38-39-40/h6-17,21H,2-5H2,1H3,(H,36,43)(H,37,42)/t21-/m0/s1
InChIKeyNQHRMYDBUNKTFA-NRFANRHFSA-N
MW629.05 g/mol
LogP5.64
Rot. Bonds4

About methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 139268737) has the molecular formula C31H26ClFN8O4 and a molecular weight of 629.05 g/mol. Its IUPAC name is methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
PubChem CID139268737
Molecular FormulaC31H26ClFN8O4
Molecular Weight629.05 g/mol
Exact Mass628.17
IUPAC Namemethyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])c1cc-2ncc1F
InChIInChI=1S/C31H26ClFN8O4/c1-45-31(43)36-20-8-9-22-26-14-24(25(33)15-34-26)21(4-2-3-5-30(42)37-27(22)13-20)29-10-6-18(16-41(29)44)23-12-19(32)7-11-28(23)40-17-35-38-39-40/h6-17,21H,2-5H2,1H3,(H,36,43)(H,37,42)/t21-/m0/s1
InChIKeyNQHRMYDBUNKTFA-NRFANRHFSA-N
XLogP5.64
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.05
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 139268737) is methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])c1cc-2ncc1F.
What is the InChIKey of methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The InChIKey is NQHRMYDBUNKTFA-NRFANRHFSA-N. The full InChI is InChI=1S/C31H26ClFN8O4/c1-45-31(43)36-20-8-9-22-26-14-24(25(33)15-34-26)21(4-2-3-5-30(42)37-27(22)13-20)29-10-6-18(16-41(29)44)23-12-19(32)7-11-28(23)40-17-35-38-39-40/h6-17,21H,2-5H2,1H3,(H,36,43)(H,37,42)/t21-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 629.05 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).