[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate

C24H18FN5O3 — CID 175274580

IUPAC[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
SMILESCc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(-c4ccc5nc(OC(N)=O)[nH]c5c4)c3)c2c1
InChIInChI=1S/C24H18FN5O3/c1-12-2-5-15-17(8-12)20(29-30-22(15)31)10-13-3-6-18(25)16(9-13)14-4-7-19-21(11-14)28-24(27-19)33-23(26)32/h2-9,11H,10H2,1H3,(H2,26,32)(H,27,28)(H,30,31)
InChIKeyXQOQVZOMOHMMGR-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.96
Rot. Bonds4

About [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate

[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate (PubChem CID 175274580) has the molecular formula C24H18FN5O3 and a molecular weight of 443.44 g/mol. Its IUPAC name is [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate.

Molecular Properties

Compound Name[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
PubChem CID175274580
Molecular FormulaC24H18FN5O3
Molecular Weight443.44 g/mol
Exact Mass443.14
IUPAC Name[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
SMILESCc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(-c4ccc5nc(OC(N)=O)[nH]c5c4)c3)c2c1
InChIInChI=1S/C24H18FN5O3/c1-12-2-5-15-17(8-12)20(29-30-22(15)31)10-13-3-6-18(25)16(9-13)14-4-7-19-21(11-14)28-24(27-19)33-23(26)32/h2-9,11H,10H2,1H3,(H2,26,32)(H,27,28)(H,30,31)
InChIKeyXQOQVZOMOHMMGR-UHFFFAOYSA-N
XLogP3.96
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
CID 175274514
4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 166667486
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159
1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
CID 158872406
1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426179
[6-[2-chloro-2-(4-fluorophenyl)ethyl]-1H-benzimidazol-2-yl] carbamate
CID 67736285
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
CID 159279664
oxetan-3-yl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
CID 160737624
5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
CID 169219558

Frequently Asked Questions

What is the IUPAC name of [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
The IUPAC name of [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate (CID 175274580) is [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate.
What is the SMILES notation for [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
The canonical SMILES for [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate is Cc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(-c4ccc5nc(OC(N)=O)[nH]c5c4)c3)c2c1.
What is the InChIKey of [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
The InChIKey is XQOQVZOMOHMMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O3/c1-12-2-5-15-17(8-12)20(29-30-22(15)31)10-13-3-6-18(25)16(9-13)14-4-7-19-21(11-14)28-24(27-19)33-23(26)32/h2-9,11H,10H2,1H3,(H2,26,32)(H,27,28)(H,30,31).
What are the key properties of [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate?
[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate has a molecular weight of 443.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate is sourced from PubChem (CID 175274580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).