7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

C23H15ClFN5O2 — CID 87223852

IUPAC7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESNC(=O)c1ccc(-c2ccc(Nc3nnc(Cl)c4ccccc34)cc2F)c2c1C(=O)NC2
InChIInChI=1S/C23H15ClFN5O2/c24-20-14-3-1-2-4-15(14)22(30-29-20)28-11-5-6-13(18(25)9-11)12-7-8-16(21(26)31)19-17(12)10-27-23(19)32/h1-9H,10H2,(H2,26,31)(H,27,32)(H,28,30)
InChIKeyWTFYGXPCAJSJBS-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.18
Rot. Bonds4

About 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (PubChem CID 87223852) has the molecular formula C23H15ClFN5O2 and a molecular weight of 447.86 g/mol. Its IUPAC name is 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound Name7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
PubChem CID87223852
Molecular FormulaC23H15ClFN5O2
Molecular Weight447.86 g/mol
Exact Mass447.09
IUPAC Name7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESNC(=O)c1ccc(-c2ccc(Nc3nnc(Cl)c4ccccc34)cc2F)c2c1C(=O)NC2
InChIInChI=1S/C23H15ClFN5O2/c24-20-14-3-1-2-4-15(14)22(30-29-20)28-11-5-6-13(18(25)9-11)12-7-8-16(21(26)31)19-17(12)10-27-23(19)32/h1-9H,10H2,(H2,26,31)(H,27,32)(H,28,30)
InChIKeyWTFYGXPCAJSJBS-UHFFFAOYSA-N
XLogP4.18
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The IUPAC name of 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (CID 87223852) is 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.
What is the SMILES notation for 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The canonical SMILES for 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is NC(=O)c1ccc(-c2ccc(Nc3nnc(Cl)c4ccccc34)cc2F)c2c1C(=O)NC2.
What is the InChIKey of 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The InChIKey is WTFYGXPCAJSJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O2/c24-20-14-3-1-2-4-15(14)22(30-29-20)28-11-5-6-13(18(25)9-11)12-7-8-16(21(26)31)19-17(12)10-27-23(19)32/h1-9H,10H2,(H2,26,31)(H,27,32)(H,28,30).
What are the key properties of 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide has a molecular weight of 447.86 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-chlorophthalazin-1-yl)amino]-2-fluorophenyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 87223852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).