4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C24H25N5O4 — CID 69044537

IUPAC4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(C(=O)c2ccno2)CC1
InChIInChI=1S/C24H25N5O4/c30-22-19-7-2-1-6-18(19)20(26-27-22)15-16-4-3-5-17(14-16)23(31)28-10-12-29(13-11-28)24(32)21-8-9-25-33-21/h3-5,8-9,14H,1-2,6-7,10-13,15H2,(H,27,30)
InChIKeyRRKMCSDTUSIQMV-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.83
Rot. Bonds4

About 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69044537) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69044537
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(C(=O)c2ccno2)CC1
InChIInChI=1S/C24H25N5O4/c30-22-19-7-2-1-6-18(19)20(26-27-22)15-16-4-3-5-17(14-16)23(31)28-10-12-29(13-11-28)24(32)21-8-9-25-33-21/h3-5,8-9,14H,1-2,6-7,10-13,15H2,(H,27,30)
InChIKeyRRKMCSDTUSIQMV-UHFFFAOYSA-N
XLogP1.83
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-[3-(5,6,7,8-tetrahydrophthalazin-1-ylmethyl)phenyl]methanone
CID 141215117
4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466
N,N-diethyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
CID 69320962
3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
CID 59755768
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide
CID 69043868
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 69044242
4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25151492
3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide
CID 69042201
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
CID 69043490

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69044537) is 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(C(=O)c2ccno2)CC1.
What is the InChIKey of 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is RRKMCSDTUSIQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c30-22-19-7-2-1-6-18(19)20(26-27-22)15-16-4-3-5-17(14-16)23(31)28-10-12-29(13-11-28)24(32)21-8-9-25-33-21/h3-5,8-9,14H,1-2,6-7,10-13,15H2,(H,27,30).
What are the key properties of 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 447.50 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69044537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).