N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide

C26H22FN3O2 — CID 11848505

IUPACN-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide
SMILESCOc1c(F)cccc1-c1nncc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12
InChIInChI=1S/C26H22FN3O2/c1-15-6-7-17(26(31)29-19-9-10-19)13-22(15)16-8-11-20-18(12-16)14-28-30-24(20)21-4-3-5-23(27)25(21)32-2/h3-8,11-14,19H,9-10H2,1-2H3,(H,29,31)
InChIKeyYSQKUBHSBKPTHS-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.31
Rot. Bonds5

About N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide

N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide (PubChem CID 11848505) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide
PubChem CID11848505
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC NameN-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide
SMILESCOc1c(F)cccc1-c1nncc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12
InChIInChI=1S/C26H22FN3O2/c1-15-6-7-17(26(31)29-19-9-10-19)13-22(15)16-8-11-20-18(12-16)14-28-30-24(20)21-4-3-5-23(27)25(21)32-2/h3-8,11-14,19H,9-10H2,1-2H3,(H,29,31)
InChIKeyYSQKUBHSBKPTHS-UHFFFAOYSA-N
XLogP5.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide (CID 11848505) is N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide is COc1c(F)cccc1-c1nncc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12.
What is the InChIKey of N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide?
The InChIKey is YSQKUBHSBKPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-15-6-7-17(26(31)29-19-9-10-19)13-22(15)16-8-11-20-18(12-16)14-28-30-24(20)21-4-3-5-23(27)25(21)32-2/h3-8,11-14,19H,9-10H2,1-2H3,(H,29,31).
What are the key properties of N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide?
N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide has a molecular weight of 427.48 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[1-(3-fluoro-2-methoxyphenyl)phthalazin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 11848505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).