4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one

C20H26N4O3 — CID 135097061

IUPAC4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one
SMILESCC(C)CN1C[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C20H26N4O3/c1-13(2)7-23-8-14-9-24(10-15(23)12-27-11-14)20(26)18-16-5-3-4-6-17(16)19(25)22-21-18/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyNFMXPPMMCAXXHB-CABCVRRESA-N
MW370.45 g/mol
LogP1.35
Rot. Bonds3

About 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one

4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one (PubChem CID 135097061) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one
PubChem CID135097061
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one
SMILESCC(C)CN1C[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C20H26N4O3/c1-13(2)7-23-8-14-9-24(10-15(23)12-27-11-14)20(26)18-16-5-3-4-6-17(16)19(25)22-21-18/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyNFMXPPMMCAXXHB-CABCVRRESA-N
XLogP1.35
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 135114520
4-(3-pyrazol-1-ylazetidine-1-carbonyl)-2H-phthalazin-1-one
CID 126900137
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
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CID 119060005
4-(2,5-dimethylmorpholine-4-carbonyl)-2H-phthalazin-1-one
CID 43420923
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 94014996
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 16671202
N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
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4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one (CID 135097061) is 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one is CC(C)CN1C[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c(=O)c3ccccc13)C2.
What is the InChIKey of 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one?
The InChIKey is NFMXPPMMCAXXHB-CABCVRRESA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13(2)7-23-8-14-9-24(10-15(23)12-27-11-14)20(26)18-16-5-3-4-6-17(16)19(25)22-21-18/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)/t14-,15+/m1/s1.
What are the key properties of 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one?
4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one has a molecular weight of 370.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 135097061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).