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

C37H45ClN4O2 — CID 24803641

IUPAC2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(Cc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C37H45ClN4O2/c38-31-16-12-29(13-17-31)27-36-34-10-3-4-11-35(34)37(43)42(39-36)32-9-7-23-41(25-20-32)28-30-14-18-33(19-15-30)44-26-8-24-40-21-5-1-2-6-22-40/h3-4,10-19,32H,1-2,5-9,20-28H2
InChIKeyQYAXGGUCDQSHIT-UHFFFAOYSA-N
MW613.25 g/mol
LogP7.51
Rot. Bonds10

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

2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803641) has the molecular formula C37H45ClN4O2 and a molecular weight of 613.25 g/mol. Its IUPAC name is 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID24803641
Molecular FormulaC37H45ClN4O2
Molecular Weight613.25 g/mol
Exact Mass612.32
IUPAC Name2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(Cc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C37H45ClN4O2/c38-31-16-12-29(13-17-31)27-36-34-10-3-4-11-35(34)37(43)42(39-36)32-9-7-23-41(25-20-32)28-30-14-18-33(19-15-30)44-26-8-24-40-21-5-1-2-6-22-40/h3-4,10-19,32H,1-2,5-9,20-28H2
InChIKeyQYAXGGUCDQSHIT-UHFFFAOYSA-N
XLogP7.51
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.25
LogP ≤ 57.51
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-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 24803641) is 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(Cc2ccc(OCCCN3CCCCCC3)cc2)CC1.
What is the InChIKey of 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is QYAXGGUCDQSHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN4O2/c38-31-16-12-29(13-17-31)27-36-34-10-3-4-11-35(34)37(43)42(39-36)32-9-7-23-41(25-20-32)28-30-14-18-33(19-15-30)44-26-8-24-40-21-5-1-2-6-22-40/h3-4,10-19,32H,1-2,5-9,20-28H2.
What are the key properties of 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 613.25 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[3-(azepan-1-yl)propoxy]phenyl]methyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).