[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid

C18H13F2N5O3 — CID 137355060

IUPAC[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4c(F)ccc(F)c34)cc2[nH]1
InChIInChI=1S/C18H13F2N5O3/c1-2-25(18(27)28)17-21-11-6-3-8(7-12(11)22-17)15-13-9(19)4-5-10(20)14(13)16(26)24-23-15/h3-7H,2H2,1H3,(H,21,22)(H,24,26)(H,27,28)
InChIKeyGDNDDGAGYFEFAG-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.25
Rot. Bonds3

About [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid

[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid (PubChem CID 137355060) has the molecular formula C18H13F2N5O3 and a molecular weight of 385.33 g/mol. Its IUPAC name is [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid
PubChem CID137355060
Molecular FormulaC18H13F2N5O3
Molecular Weight385.33 g/mol
Exact Mass385.10
IUPAC Name[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4c(F)ccc(F)c34)cc2[nH]1
InChIInChI=1S/C18H13F2N5O3/c1-2-25(18(27)28)17-21-11-6-3-8(7-12(11)22-17)15-13-9(19)4-5-10(20)14(13)16(26)24-23-15/h3-7H,2H2,1H3,(H,21,22)(H,24,26)(H,27,28)
InChIKeyGDNDDGAGYFEFAG-UHFFFAOYSA-N
XLogP3.25
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
CID 137354653
[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
CID 137355328
[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 137355241
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 137354795
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159
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
[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
CID 175274580
[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
CID 175274514
1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 160545069

Frequently Asked Questions

What is the IUPAC name of [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid?
The IUPAC name of [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid (CID 137355060) is [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid?
The canonical SMILES for [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid is CCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4c(F)ccc(F)c34)cc2[nH]1.
What is the InChIKey of [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid?
The InChIKey is GDNDDGAGYFEFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O3/c1-2-25(18(27)28)17-21-11-6-3-8(7-12(11)22-17)15-13-9(19)4-5-10(20)14(13)16(26)24-23-15/h3-7H,2H2,1H3,(H,21,22)(H,24,26)(H,27,28).
What are the key properties of [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid?
[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid has a molecular weight of 385.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 137355060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).