[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate

C23H15F2N5O3 — CID 175274514

IUPAC[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
SMILESNC(=O)Oc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C23H15F2N5O3/c24-16-10-17(25)15(11-5-6-18-20(8-11)28-23(27-18)33-22(26)32)7-12(16)9-19-13-3-1-2-4-14(13)21(31)30-29-19/h1-8,10H,9H2,(H2,26,32)(H,27,28)(H,30,31)
InChIKeyZAIZUMUAJJUHGQ-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.79
Rot. Bonds4

About [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate

[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate (PubChem CID 175274514) has the molecular formula C23H15F2N5O3 and a molecular weight of 447.40 g/mol. Its IUPAC name is [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate.

Molecular Properties

Compound Name[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
PubChem CID175274514
Molecular FormulaC23H15F2N5O3
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
SMILESNC(=O)Oc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)c(F)cc3F)cc2[nH]1
InChIInChI=1S/C23H15F2N5O3/c24-16-10-17(25)15(11-5-6-18-20(8-11)28-23(27-18)33-22(26)32)7-12(16)9-19-13-3-1-2-4-14(13)21(31)30-29-19/h1-8,10H,9H2,(H2,26,32)(H,27,28)(H,30,31)
InChIKeyZAIZUMUAJJUHGQ-UHFFFAOYSA-N
XLogP3.79
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
The IUPAC name of [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate (CID 175274514) is [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate.
What is the SMILES notation for [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
The canonical SMILES for [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate is NC(=O)Oc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)c(F)cc3F)cc2[nH]1.
What is the InChIKey of [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
The InChIKey is ZAIZUMUAJJUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O3/c24-16-10-17(25)15(11-5-6-18-20(8-11)28-23(27-18)33-22(26)32)7-12(16)9-19-13-3-1-2-4-14(13)21(31)30-29-19/h1-8,10H,9H2,(H2,26,32)(H,27,28)(H,30,31).
What are the key properties of [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate has a molecular weight of 447.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate is sourced from PubChem (CID 175274514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).