4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride

C30H33Cl2N3O — CID 3066466

IUPAC4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
SMILESCl.O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C30H32ClN3O.ClH/c31-25-16-14-24(15-17-25)22-29-27-12-4-5-13-28(27)30(35)34(32-29)26-11-7-20-33(21-18-26)19-6-10-23-8-2-1-3-9-23;/h1-5,8-9,12-17,26H,6-7,10-11,18-22H2;1H
InChIKeyMMEXHXQMSBROSR-UHFFFAOYSA-N
MW522.52 g/mol
LogP6.72
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride

4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride (PubChem CID 3066466) has the molecular formula C30H33Cl2N3O and a molecular weight of 522.52 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
PubChem CID3066466
Molecular FormulaC30H33Cl2N3O
Molecular Weight522.52 g/mol
Exact Mass521.20
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
SMILESCl.O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C30H32ClN3O.ClH/c31-25-16-14-24(15-17-25)22-29-27-12-4-5-13-28(27)30(35)34(32-29)26-11-7-20-33(21-18-26)19-6-10-23-8-2-1-3-9-23;/h1-5,8-9,12-17,26H,6-7,10-11,18-22H2;1H
InChIKeyMMEXHXQMSBROSR-UHFFFAOYSA-N
XLogP6.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066475
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one
CID 110188391
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride (CID 3066466) is 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride is Cl.O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride?
The InChIKey is MMEXHXQMSBROSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O.ClH/c31-25-16-14-24(15-17-25)22-29-27-12-4-5-13-28(27)30(35)34(32-29)26-11-7-20-33(21-18-26)19-6-10-23-8-2-1-3-9-23;/h1-5,8-9,12-17,26H,6-7,10-11,18-22H2;1H.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride?
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride has a molecular weight of 522.52 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride is sourced from PubChem (CID 3066466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).