(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C20H22N4O3 — CID 125171131

IUPAC(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCc1cnc(C)c(-c2cccc(C(=O)N3CC[C@@]4(CN(C)C(=O)O4)C3)c2)n1
InChIInChI=1S/C20H22N4O3/c1-13-10-21-14(2)17(22-13)15-5-4-6-16(9-15)18(25)24-8-7-20(12-24)11-23(3)19(26)27-20/h4-6,9-10H,7-8,11-12H2,1-3H3/t20-/m1/s1
InChIKeyKHDOVLFLTRJGES-HXUWFJFHSA-N
MW366.42 g/mol
LogP2.43
Rot. Bonds2

About (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 125171131) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID125171131
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCc1cnc(C)c(-c2cccc(C(=O)N3CC[C@@]4(CN(C)C(=O)O4)C3)c2)n1
InChIInChI=1S/C20H22N4O3/c1-13-10-21-14(2)17(22-13)15-5-4-6-16(9-15)18(25)24-8-7-20(12-24)11-23(3)19(26)27-20/h4-6,9-10H,7-8,11-12H2,1-3H3/t20-/m1/s1
InChIKeyKHDOVLFLTRJGES-HXUWFJFHSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-7-[3-(2-amino-6-methylpyrimidin-4-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125178317
5-[3-[(5R)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile
CID 125442251
5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile
CID 125442252
7-[3-(2-methoxyphenyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90648661
(5S)-3-methyl-7-(2-pyridin-3-ylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95719362
7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56892927
3-(3,6-dimethylpyrazin-2-yl)benzoic acid
CID 118227401
(5S)-3-methyl-7-[4-(6-methylpyridazin-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 126442350
3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171912914
9-(4,6-dimethylpyridine-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56907002
3-methyl-8-[2-(3-methylphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70740003
8-[3-(3-fluorooxetan-3-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166328338

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 125171131) is (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is Cc1cnc(C)c(-c2cccc(C(=O)N3CC[C@@]4(CN(C)C(=O)O4)C3)c2)n1.
What is the InChIKey of (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is KHDOVLFLTRJGES-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-10-21-14(2)17(22-13)15-5-4-6-16(9-15)18(25)24-8-7-20(12-24)11-23(3)19(26)27-20/h4-6,9-10H,7-8,11-12H2,1-3H3/t20-/m1/s1.
What are the key properties of (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 366.42 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 125171131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).