3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

C19H15FN4O3 — CID 87745573

IUPAC3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(F)c(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C19H15FN4O3/c1-27-12-3-4-13(20)10(6-12)8-21-16-17(19(26)18(16)25)24-11-2-5-14-15(7-11)23-9-22-14/h2-7,9,21,24H,8H2,1H3,(H,22,23)
InChIKeyGRZOFQOKWWTLDC-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.66
Rot. Bonds6

About 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 87745573) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID87745573
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(F)c(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C19H15FN4O3/c1-27-12-3-4-13(20)10(6-12)8-21-16-17(19(26)18(16)25)24-11-2-5-14-15(7-11)23-9-22-14/h2-7,9,21,24H,8H2,1H3,(H,22,23)
InChIKeyGRZOFQOKWWTLDC-UHFFFAOYSA-N
XLogP2.66
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745319
3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
CID 87746404
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
N-(3H-benzimidazol-5-yl)-2,5-dimethoxybenzenesulfonamide
CID 110724381
1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161
6-(4-methoxyphenoxy)-1H-benzimidazole
CID 59279300
N-[4-(2-methylphenoxy)phenyl]-3H-benzimidazol-5-amine
CID 166899759
N-(2-methylpropyl)-3H-benzimidazol-5-amine
CID 67445159

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 87745573) is 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is COc1ccc(F)c(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1.
What is the InChIKey of 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is GRZOFQOKWWTLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-27-12-3-4-13(20)10(6-12)8-21-16-17(19(26)18(16)25)24-11-2-5-14-15(7-11)23-9-22-14/h2-7,9,21,24H,8H2,1H3,(H,22,23).
What are the key properties of 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 366.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87745573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).