[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid

C19H15F2N5O3 — CID 137355328

IUPAC[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cc(F)c(F)cc34)cc2[nH]1
InChIInChI=1S/C19H15F2N5O3/c1-8(2)26(19(28)29)18-22-14-4-3-9(5-15(14)23-18)16-10-6-12(20)13(21)7-11(10)17(27)25-24-16/h3-8H,1-2H3,(H,22,23)(H,25,27)(H,28,29)
InChIKeyMJGDXTLFIFQJFS-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.64
Rot. Bonds3

About [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid

[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid (PubChem CID 137355328) has the molecular formula C19H15F2N5O3 and a molecular weight of 399.36 g/mol. Its IUPAC name is [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
PubChem CID137355328
Molecular FormulaC19H15F2N5O3
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cc(F)c(F)cc34)cc2[nH]1
InChIInChI=1S/C19H15F2N5O3/c1-8(2)26(19(28)29)18-22-14-4-3-9(5-15(14)23-18)16-10-6-12(20)13(21)7-11(10)17(27)25-24-16/h3-8H,1-2H3,(H,22,23)(H,25,27)(H,28,29)
InChIKeyMJGDXTLFIFQJFS-UHFFFAOYSA-N
XLogP3.64
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 137355241
ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
CID 137354653
[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid
CID 137355060
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 122705080
4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
CID 146383801
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383778
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279197
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
4-acetyl-6,7-difluoro-2H-phthalazin-1-one
CID 169279036

Frequently Asked Questions

What is the IUPAC name of [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid (CID 137355328) is [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cc(F)c(F)cc34)cc2[nH]1.
What is the InChIKey of [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid?
The InChIKey is MJGDXTLFIFQJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O3/c1-8(2)26(19(28)29)18-22-14-4-3-9(5-15(14)23-18)16-10-6-12(20)13(21)7-11(10)17(27)25-24-16/h3-8H,1-2H3,(H,22,23)(H,25,27)(H,28,29).
What are the key properties of [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid?
[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid has a molecular weight of 399.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 137355328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).