2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one

C27H29N3OS — CID 110188391

IUPAC2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2cccs2)nn1C1CCCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H29N3OS/c31-27-25-13-5-4-12-24(25)26(20-23-11-7-19-32-23)28-30(27)22-10-6-16-29(18-15-22)17-14-21-8-2-1-3-9-21/h1-5,7-9,11-13,19,22H,6,10,14-18,20H2
InChIKeyRTGJZWQXIYIVCP-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.32
Rot. Bonds6

About 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one

2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one (PubChem CID 110188391) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one
PubChem CID110188391
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC Name2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2cccs2)nn1C1CCCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H29N3OS/c31-27-25-13-5-4-12-24(25)26(20-23-11-7-19-32-23)28-30(27)22-10-6-16-29(18-15-22)17-14-21-8-2-1-3-9-21/h1-5,7-9,11-13,19,22H,6,10,14-18,20H2
InChIKeyRTGJZWQXIYIVCP-UHFFFAOYSA-N
XLogP5.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
CID 110188591
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
CID 110187414
4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066475

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one (CID 110188391) is 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one is O=c1c2ccccc2c(Cc2cccs2)nn1C1CCCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one?
The InChIKey is RTGJZWQXIYIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c31-27-25-13-5-4-12-24(25)26(20-23-11-7-19-32-23)28-30(27)22-10-6-16-29(18-15-22)17-14-21-8-2-1-3-9-21/h1-5,7-9,11-13,19,22H,6,10,14-18,20H2.
What are the key properties of 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one?
2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one has a molecular weight of 443.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylethyl)azepan-4-yl]-4-(thiophen-2-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 110188391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).