2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

C38H47ClN4O2 — CID 24803797

IUPAC2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C38H47ClN4O2/c39-32-16-12-31(13-17-32)29-37-35-10-3-4-11-36(35)38(44)43(40-37)33-9-7-24-42(27-21-33)26-20-30-14-18-34(19-15-30)45-28-8-25-41-22-5-1-2-6-23-41/h3-4,10-19,33H,1-2,5-9,20-29H2
InChIKeyBXUKKRHEMKVWOY-UHFFFAOYSA-N
MW627.27 g/mol
LogP7.56
Rot. Bonds11

About 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803797) has the molecular formula C38H47ClN4O2 and a molecular weight of 627.27 g/mol. Its IUPAC name is 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID24803797
Molecular FormulaC38H47ClN4O2
Molecular Weight627.27 g/mol
Exact Mass626.34
IUPAC Name2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C38H47ClN4O2/c39-32-16-12-31(13-17-32)29-37-35-10-3-4-11-36(35)38(44)43(40-37)33-9-7-24-42(27-21-33)26-20-30-14-18-34(19-15-30)45-28-8-25-41-22-5-1-2-6-23-41/h3-4,10-19,33H,1-2,5-9,20-29H2
InChIKeyBXUKKRHEMKVWOY-UHFFFAOYSA-N
XLogP7.56
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.27
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 24803797) is 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1.
What is the InChIKey of 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is BXUKKRHEMKVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4O2/c39-32-16-12-31(13-17-32)29-37-35-10-3-4-11-36(35)38(44)43(40-37)33-9-7-24-42(27-21-33)26-20-30-14-18-34(19-15-30)45-28-8-25-41-22-5-1-2-6-23-41/h3-4,10-19,33H,1-2,5-9,20-29H2.
What are the key properties of 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 627.27 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).