methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate

C26H20ClFN8O4 — CID 122632613

IUPACmethyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@]3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(F)c1
InChIInChI=1S/C26H20ClFN8O4/c1-40-25(37)31-17-3-4-18(20(28)10-17)21-11-29-24(32-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35-13-30-33-34-35/h2-5,8-13,38H,6-7H2,1H3,(H,29,32)(H,31,37)/t26-/m0/s1
InChIKeyWXBGJYOMURWXAB-SANMLTNESA-N
MW562.95 g/mol
LogP3.51
Rot. Bonds5

About methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate

methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate (PubChem CID 122632613) has the molecular formula C26H20ClFN8O4 and a molecular weight of 562.95 g/mol. Its IUPAC name is methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate
PubChem CID122632613
Molecular FormulaC26H20ClFN8O4
Molecular Weight562.95 g/mol
Exact Mass562.13
IUPAC Namemethyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@]3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(F)c1
InChIInChI=1S/C26H20ClFN8O4/c1-40-25(37)31-17-3-4-18(20(28)10-17)21-11-29-24(32-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35-13-30-33-34-35/h2-5,8-13,38H,6-7H2,1H3,(H,29,32)(H,31,37)/t26-/m0/s1
InChIKeyWXBGJYOMURWXAB-SANMLTNESA-N
XLogP3.51
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.95
LogP ≤ 53.51
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-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate with MolForge

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Related Compounds

US10081617, Example 20
CID 136215503
US10081617, Example 106
CID 136215517
US10081617, Example 60
CID 122623920
US10081617, Example 25
CID 122623922
US10081617, Example 26
CID 122623962
US10081617, Example 67
CID 122632627
US10081617, Example 89
CID 122632685
US10081617, Example 108
CID 122632693
US10081617, Example 71
CID 122632718
US10081617, Example 111
CID 134358290
US10081617, Example 23
CID 136215504
US10081617, Example 24
CID 136215505

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate (CID 122632613) is methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate is COC(=O)Nc1ccc(-c2cnc([C@]3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(F)c1.
What is the InChIKey of methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate?
The InChIKey is WXBGJYOMURWXAB-SANMLTNESA-N. The full InChI is InChI=1S/C26H20ClFN8O4/c1-40-25(37)31-17-3-4-18(20(28)10-17)21-11-29-24(32-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35-13-30-33-34-35/h2-5,8-13,38H,6-7H2,1H3,(H,29,32)(H,31,37)/t26-/m0/s1.
What are the key properties of methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate?
methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate has a molecular weight of 562.95 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(7S)-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]-3-fluorophenyl]carbamate is sourced from PubChem (CID 122632613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).