4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one

C20H22ClN5O — CID 59743147

IUPAC4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3ccccc3N3CCCNCC3)ccc12
InChIInChI=1S/C20H22ClN5O/c21-19-17-12-15(6-7-16(17)20(27)25-24-19)23-13-14-4-1-2-5-18(14)26-10-3-8-22-9-11-26/h1-2,4-7,12,22-23H,3,8-11,13H2,(H,25,27)
InChIKeyBJWODKCZDYSCMM-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.99
Rot. Bonds4

About 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one

4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one (PubChem CID 59743147) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one
PubChem CID59743147
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3ccccc3N3CCCNCC3)ccc12
InChIInChI=1S/C20H22ClN5O/c21-19-17-12-15(6-7-16(17)20(27)25-24-19)23-13-14-4-1-2-5-18(14)26-10-3-8-22-9-11-26/h1-2,4-7,12,22-23H,3,8-11,13H2,(H,25,27)
InChIKeyBJWODKCZDYSCMM-UHFFFAOYSA-N
XLogP2.99
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one (CID 59743147) is 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3ccccc3N3CCCNCC3)ccc12.
What is the InChIKey of 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one?
The InChIKey is BJWODKCZDYSCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-19-17-12-15(6-7-16(17)20(27)25-24-19)23-13-14-4-1-2-5-18(14)26-10-3-8-22-9-11-26/h1-2,4-7,12,22-23H,3,8-11,13H2,(H,25,27).
What are the key properties of 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one?
4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one has a molecular weight of 383.88 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 59743147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).