methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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

C29H26FN9O4 — CID 139268801

IUPACmethyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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(-c3cc(F)ccc3-n3cnnn3)c[n+]1[O-])c1ncc-2[nH]1
InChIInChI=1S/C29H26FN9O4/c1-43-29(41)33-19-8-9-20-23(13-19)34-27(40)5-3-2-4-21(28-31-14-24(20)35-28)26-10-6-17(15-39(26)42)22-12-18(30)7-11-25(22)38-16-32-36-37-38/h6-16,21H,2-5H2,1H3,(H,31,35)(H,33,41)(H,34,40)/t21-/m1/s1
InChIKeyFLUCBLLJFWRIKM-OAQYLSRUSA-N
MW583.58 g/mol
LogP4.31
Rot. Bonds4

About methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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-[5-fluoro-2-(tetrazol-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 139268801) has the molecular formula C29H26FN9O4 and a molecular weight of 583.58 g/mol. Its IUPAC name is methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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-[5-fluoro-2-(tetrazol-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 CID139268801
Molecular FormulaC29H26FN9O4
Molecular Weight583.58 g/mol
Exact Mass583.21
IUPAC Namemethyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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(-c3cc(F)ccc3-n3cnnn3)c[n+]1[O-])c1ncc-2[nH]1
InChIInChI=1S/C29H26FN9O4/c1-43-29(41)33-19-8-9-20-23(13-19)34-27(40)5-3-2-4-21(28-31-14-24(20)35-28)26-10-6-17(15-39(26)42)22-12-18(30)7-11-25(22)38-16-32-36-37-38/h6-16,21H,2-5H2,1H3,(H,31,35)(H,33,41)(H,34,40)/t21-/m1/s1
InChIKeyFLUCBLLJFWRIKM-OAQYLSRUSA-N
XLogP4.31
TPSA166.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 54.31
H-Bond Donors ≤ 53
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-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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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Related Compounds

methyl N-[14-[5-(3-chloro-2,6-difluoro-4-iodophenyl)-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 139268784
(14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one
CID 139268825
methyl N-[15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 87133082
methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 122632636
methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123404719
methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 139268734
(14R)-14-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
CID 139268802
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 66745146
methyl N-[3-chloro-4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 134358287
(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 139268658
methyl N-[(14S)-14-amino-11-methyl-9-oxo-8,11,16,18-tetrazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155028996

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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-[5-fluoro-2-(tetrazol-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 139268801) is methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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-[5-fluoro-2-(tetrazol-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-[5-fluoro-2-(tetrazol-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(-c3cc(F)ccc3-n3cnnn3)c[n+]1[O-])c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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 FLUCBLLJFWRIKM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H26FN9O4/c1-43-29(41)33-19-8-9-20-23(13-19)34-27(40)5-3-2-4-21(28-31-14-24(20)35-28)26-10-6-17(15-39(26)42)22-12-18(30)7-11-25(22)38-16-32-36-37-38/h6-16,21H,2-5H2,1H3,(H,31,35)(H,33,41)(H,34,40)/t21-/m1/s1.
What are the key properties of methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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-[5-fluoro-2-(tetrazol-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 583.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14R)-14-[5-[5-fluoro-2-(tetrazol-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 139268801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).