ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid

C18H14FN5O3 — CID 137354653

IUPACethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
SMILESCCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cccc(F)c34)cc2[nH]1
InChIInChI=1S/C18H14FN5O3/c1-2-24(18(26)27)17-20-12-7-6-9(8-13(12)21-17)15-14-10(16(25)23-22-15)4-3-5-11(14)19/h3-8H,2H2,1H3,(H,20,21)(H,23,25)(H,26,27)
InChIKeyWKPOQJRTSLRXQX-UHFFFAOYSA-N
MW367.34 g/mol
LogP3.11
Rot. Bonds3

About ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid

ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 137354653) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
PubChem CID137354653
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Nameethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
SMILESCCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cccc(F)c34)cc2[nH]1
InChIInChI=1S/C18H14FN5O3/c1-2-24(18(26)27)17-20-12-7-6-9(8-13(12)21-17)15-14-10(16(25)23-22-15)4-3-5-11(14)19/h3-8H,2H2,1H3,(H,20,21)(H,23,25)(H,26,27)
InChIKeyWKPOQJRTSLRXQX-UHFFFAOYSA-N
XLogP3.11
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid
CID 137355060
[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
2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 137354795
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
CID 175274514
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383778
4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one
CID 169279178
2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 122705080

Frequently Asked Questions

What is the IUPAC name of ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid (CID 137354653) is ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid is CCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cccc(F)c34)cc2[nH]1.
What is the InChIKey of ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is WKPOQJRTSLRXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3/c1-2-24(18(26)27)17-20-12-7-6-9(8-13(12)21-17)15-14-10(16(25)23-22-15)4-3-5-11(14)19/h3-8H,2H2,1H3,(H,20,21)(H,23,25)(H,26,27).
What are the key properties of ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid?
ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 367.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 137354653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).