N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide

C19H16ClN5O2 — CID 137355110

IUPACN-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(Cl)cc34)cc2[nH]1
InChIInChI=1S/C19H16ClN5O2/c1-2-3-16(26)23-19-21-14-7-4-10(8-15(14)22-19)17-13-9-11(20)5-6-12(13)18(27)25-24-17/h4-9H,2-3H2,1H3,(H,25,27)(H2,21,22,23,26)
InChIKeyDUNKXTIUVRILFZ-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.86
Rot. Bonds4

About N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide

N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide (PubChem CID 137355110) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
PubChem CID137355110
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC NameN-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(Cl)cc34)cc2[nH]1
InChIInChI=1S/C19H16ClN5O2/c1-2-3-16(26)23-19-21-14-7-4-10(8-15(14)22-19)17-13-9-11(20)5-6-12(13)18(27)25-24-17/h4-9H,2-3H2,1H3,(H,25,27)(H2,21,22,23,26)
InChIKeyDUNKXTIUVRILFZ-UHFFFAOYSA-N
XLogP3.86
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide?
The IUPAC name of N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide (CID 137355110) is N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide.
What is the SMILES notation for N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide?
The canonical SMILES for N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(Cl)cc34)cc2[nH]1.
What is the InChIKey of N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide?
The InChIKey is DUNKXTIUVRILFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-2-3-16(26)23-19-21-14-7-4-10(8-15(14)22-19)17-13-9-11(20)5-6-12(13)18(27)25-24-17/h4-9H,2-3H2,1H3,(H,25,27)(H2,21,22,23,26).
What are the key properties of N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide?
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide has a molecular weight of 381.82 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide is sourced from PubChem (CID 137355110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).