methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate

C26H23ClFN8O4+ — CID 163801212

IUPACmethyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate
SMILES[H]/N=N\N(/C=N/[H])c1ccc(Cl)cc1-c1cc2c([n+](O)c1)[C@](O)(c1ncc(-c3ccc(NC(=O)OC)cc3F)[nH]1)CC2
InChIInChI=1S/C26H22ClFN8O4/c1-40-25(37)32-17-3-4-18(20(28)10-17)21-11-31-24(33-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35(13-29)34-30/h2-5,8-13,29,38H,6-7H2,1H3,(H3-,30,31,32,33,34,37,39)/p+1/b29-13+/t26-/m0/s1
InChIKeyYXWJUMFWDWRJOV-WWLVVLNESA-O
MW565.97 g/mol
LogP4.78
Rot. Bonds7

About methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-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-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate (PubChem CID 163801212) has the molecular formula C26H23ClFN8O4+ and a molecular weight of 565.97 g/mol. Its IUPAC name is methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-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-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate
PubChem CID163801212
Molecular FormulaC26H23ClFN8O4+
Molecular Weight565.97 g/mol
Exact Mass565.15
IUPAC Namemethyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate
SMILES[H]/N=N\N(/C=N/[H])c1ccc(Cl)cc1-c1cc2c([n+](O)c1)[C@](O)(c1ncc(-c3ccc(NC(=O)OC)cc3F)[nH]1)CC2
InChIInChI=1S/C26H22ClFN8O4/c1-40-25(37)32-17-3-4-18(20(28)10-17)21-11-31-24(33-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35(13-29)34-30/h2-5,8-13,29,38H,6-7H2,1H3,(H3-,30,31,32,33,34,37,39)/p+1/b29-13+/t26-/m0/s1
InChIKeyYXWJUMFWDWRJOV-WWLVVLNESA-O
XLogP4.78
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10081617, Example 118
CID 122632613
US10081617, Example 106
CID 136215517
US10081617, Example 72
CID 122623871
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-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-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate (CID 163801212) is methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-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-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-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-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate is [H]/N=N\N(/C=N/[H])c1ccc(Cl)cc1-c1cc2c([n+](O)c1)[C@](O)(c1ncc(-c3ccc(NC(=O)OC)cc3F)[nH]1)CC2.
What is the InChIKey of methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate?
The InChIKey is YXWJUMFWDWRJOV-WWLVVLNESA-O. The full InChI is InChI=1S/C26H22ClFN8O4/c1-40-25(37)32-17-3-4-18(20(28)10-17)21-11-31-24(33-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35(13-29)34-30/h2-5,8-13,29,38H,6-7H2,1H3,(H3-,30,31,32,33,34,37,39)/p+1/b29-13+/t26-/m0/s1.
What are the key properties of methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-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-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate has a molecular weight of 565.97 g/mol, XLogP of 4.78, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(7S)-3-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 163801212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).