4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one

C23H27ClN4O2 — CID 168638670

IUPAC4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCCC3)c(NCC(O)CCl)c2)c2ccccc12
InChIInChI=1S/C23H27ClN4O2/c24-14-17(29)15-25-20-13-16(9-10-21(20)28-11-5-1-2-6-12-28)22-18-7-3-4-8-19(18)23(30)27-26-22/h3-4,7-10,13,17,25,29H,1-2,5-6,11-12,14-15H2,(H,27,30)
InChIKeyVZSPDGQYADUDIF-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.98
Rot. Bonds6

About 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one

4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one (PubChem CID 168638670) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one
PubChem CID168638670
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCCC3)c(NCC(O)CCl)c2)c2ccccc12
InChIInChI=1S/C23H27ClN4O2/c24-14-17(29)15-25-20-13-16(9-10-21(20)28-11-5-1-2-6-12-28)22-18-7-3-4-8-19(18)23(30)27-26-22/h3-4,7-10,13,17,25,29H,1-2,5-6,11-12,14-15H2,(H,27,30)
InChIKeyVZSPDGQYADUDIF-UHFFFAOYSA-N
XLogP3.98
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one (CID 168638670) is 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(N3CCCCCC3)c(NCC(O)CCl)c2)c2ccccc12.
What is the InChIKey of 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one?
The InChIKey is VZSPDGQYADUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c24-14-17(29)15-25-20-13-16(9-10-21(20)28-11-5-1-2-6-12-28)22-18-7-3-4-8-19(18)23(30)27-26-22/h3-4,7-10,13,17,25,29H,1-2,5-6,11-12,14-15H2,(H,27,30).
What are the key properties of 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one?
4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one has a molecular weight of 426.95 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 168638670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).