4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C35H31ClFN5O6 — CID 121348904

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C1CCC2(CCN(c3cccc4c3CCN(C(=O)c3cn(-c5cccc(Cl)c5F)cn3)C4C(=O)Nc3ccc(C(=O)O)cc3)CC2)O1
InChIInChI=1S/C35H31ClFN5O6/c36-25-4-2-6-28(30(25)37)41-19-26(38-20-41)33(45)42-16-12-23-24(31(42)32(44)39-22-9-7-21(8-10-22)34(46)47)3-1-5-27(23)40-17-14-35(15-18-40)13-11-29(43)48-35/h1-10,19-20,31H,11-18H2,(H,39,44)(H,46,47)
InChIKeyZCFREWNYRKHFJI-UHFFFAOYSA-N
MW672.11 g/mol
LogP5.42
Rot. Bonds6

About 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348904) has the molecular formula C35H31ClFN5O6 and a molecular weight of 672.11 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121348904
Molecular FormulaC35H31ClFN5O6
Molecular Weight672.11 g/mol
Exact Mass671.19
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C1CCC2(CCN(c3cccc4c3CCN(C(=O)c3cn(-c5cccc(Cl)c5F)cn3)C4C(=O)Nc3ccc(C(=O)O)cc3)CC2)O1
InChIInChI=1S/C35H31ClFN5O6/c36-25-4-2-6-28(30(25)37)41-19-26(38-20-41)33(45)42-16-12-23-24(31(42)32(44)39-22-9-7-21(8-10-22)34(46)47)3-1-5-27(23)40-17-14-35(15-18-40)13-11-29(43)48-35/h1-10,19-20,31H,11-18H2,(H,39,44)(H,46,47)
InChIKeyZCFREWNYRKHFJI-UHFFFAOYSA-N
XLogP5.42
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.11
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

CID 121348915
CID 121348915
CID 121348942
CID 121348942
CID 86295306
CID 86295306
CID 86295725
CID 86295725
CID 86295727
CID 86295727
CID 86295728
CID 86295728
CID 117601612
CID 117601612
CID 117601686
CID 117601686
CID 117601974
CID 117601974
CID 117602031
CID 117602031
CID 117602090
CID 117602090
CID 117602158
CID 117602158

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348904) is 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C1CCC2(CCN(c3cccc4c3CCN(C(=O)c3cn(-c5cccc(Cl)c5F)cn3)C4C(=O)Nc3ccc(C(=O)O)cc3)CC2)O1.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is ZCFREWNYRKHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN5O6/c36-25-4-2-6-28(30(25)37)41-19-26(38-20-41)33(45)42-16-12-23-24(31(42)32(44)39-22-9-7-21(8-10-22)34(46)47)3-1-5-27(23)40-17-14-35(15-18-40)13-11-29(43)48-35/h1-10,19-20,31H,11-18H2,(H,39,44)(H,46,47).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 672.11 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).