methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

C27H22ClFN4O5 — CID 122632685

IUPACmethyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5c(C(C)=O)ccc(Cl)c5F)c[n+]([O-])c43)[nH]2)cc1
InChIInChI=1S/C27H22ClFN4O5/c1-14(34)19-7-8-20(28)23(29)22(19)17-11-16-9-10-27(36,24(16)33(37)13-17)25-30-12-21(32-25)15-3-5-18(6-4-15)31-26(35)38-2/h3-8,11-13,36H,9-10H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyFLZOICCXBARMHT-UHFFFAOYSA-N
MW536.95 g/mol
LogP4.73
Rot. Bonds5

About methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 122632685) has the molecular formula C27H22ClFN4O5 and a molecular weight of 536.95 g/mol. Its IUPAC name is methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID122632685
Molecular FormulaC27H22ClFN4O5
Molecular Weight536.95 g/mol
Exact Mass536.13
IUPAC Namemethyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5c(C(C)=O)ccc(Cl)c5F)c[n+]([O-])c43)[nH]2)cc1
InChIInChI=1S/C27H22ClFN4O5/c1-14(34)19-7-8-20(28)23(29)22(19)17-11-16-9-10-27(36,24(16)33(37)13-17)25-30-12-21(32-25)15-3-5-18(6-4-15)31-26(35)38-2/h3-8,11-13,36H,9-10H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyFLZOICCXBARMHT-UHFFFAOYSA-N
XLogP4.73
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.95
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 122632685) is methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5c(C(C)=O)ccc(Cl)c5F)c[n+]([O-])c43)[nH]2)cc1.
What is the InChIKey of methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is FLZOICCXBARMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O5/c1-14(34)19-7-8-20(28)23(29)22(19)17-11-16-9-10-27(36,24(16)33(37)13-17)25-30-12-21(32-25)15-3-5-18(6-4-15)31-26(35)38-2/h3-8,11-13,36H,9-10H2,1-2H3,(H,30,32)(H,31,35).
What are the key properties of methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 536.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[3-(6-acetyl-3-chloro-2-fluorophenyl)-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 122632685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).