N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide

C18H23N5O3 — CID 38417984

IUPACN,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H23N5O3/c1-21(2)15(24)12-22-8-5-9-23(11-10-22)18(26)16-13-6-3-4-7-14(13)17(25)20-19-16/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,25)
InChIKeyKBTZGFSOBNGVCS-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.16
Rot. Bonds3

About N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 38417984) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID38417984
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H23N5O3/c1-21(2)15(24)12-22-8-5-9-23(11-10-22)18(26)16-13-6-3-4-7-14(13)17(25)20-19-16/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,25)
InChIKeyKBTZGFSOBNGVCS-UHFFFAOYSA-N
XLogP0.16
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 56567572
N-(2-ethylphenyl)-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 27851779
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 38417891
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 112733403
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
2-[4-(3-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 64523096
8-methyl-2-(4-oxo-3H-phthalazine-1-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974829
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55364607

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 38417984) is N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide is CN(C)C(=O)CN1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is KBTZGFSOBNGVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-21(2)15(24)12-22-8-5-9-23(11-10-22)18(26)16-13-6-3-4-7-14(13)17(25)20-19-16/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,25).
What are the key properties of N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 357.41 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 38417984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).