4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C21H22N4O2 — CID 25132256

IUPAC4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCNCC1
InChIInChI=1S/C21H22N4O2/c26-20-18-8-2-1-7-17(18)19(23-24-20)14-15-5-3-6-16(13-15)21(27)25-11-4-9-22-10-12-25/h1-3,5-8,13,22H,4,9-12,14H2,(H,24,26)
InChIKeyQDMIFBVZKVTWSS-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.95
Rot. Bonds3

About 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132256) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132256
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCNCC1
InChIInChI=1S/C21H22N4O2/c26-20-18-8-2-1-7-17(18)19(23-24-20)14-15-5-3-6-16(13-15)21(27)25-11-4-9-22-10-12-25/h1-3,5-8,13,22H,4,9-12,14H2,(H,24,26)
InChIKeyQDMIFBVZKVTWSS-UHFFFAOYSA-N
XLogP1.95
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822
4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 123424344
4-[[4-(4-benzoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708496
4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
CID 168994485
5-chloro-4-[[3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;3-[(8-chloro-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 66593365
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220103
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25132256) is 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCNCC1.
What is the InChIKey of 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is QDMIFBVZKVTWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20-18-8-2-1-7-17(18)19(23-24-20)14-15-5-3-6-16(13-15)21(27)25-11-4-9-22-10-12-25/h1-3,5-8,13,22H,4,9-12,14H2,(H,24,26).
What are the key properties of 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 362.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).