4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C20H19N3O4 — CID 162441925

IUPAC4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ccc3ncoc3c1)CCO2
InChIInChI=1S/C20H19N3O4/c1-19(2)10-20(8-14(9-21)17(19)24)11-23(5-6-27-20)18(25)13-3-4-15-16(7-13)26-12-22-15/h3-4,7-8,12H,5-6,10-11H2,1-2H3
InChIKeyKLJIMCCJLQFSGU-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.49
Rot. Bonds1

About 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162441925) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162441925
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ccc3ncoc3c1)CCO2
InChIInChI=1S/C20H19N3O4/c1-19(2)10-20(8-14(9-21)17(19)24)11-23(5-6-27-20)18(25)13-3-4-15-16(7-13)26-12-22-15/h3-4,7-8,12H,5-6,10-11H2,1-2H3
InChIKeyKLJIMCCJLQFSGU-UHFFFAOYSA-N
XLogP2.49
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8,8-dimethyl-9-oxo-4-(6-phenylmethoxypyridine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 169024209
8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442084
4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 169023949
4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442237
8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442325
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
(5S)-2-(3-cyano-4-fluorobenzoyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024197
4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813679
(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024011
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813680
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162441925) is 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ccc3ncoc3c1)CCO2.
What is the InChIKey of 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is KLJIMCCJLQFSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-19(2)10-20(8-14(9-21)17(19)24)11-23(5-6-27-20)18(25)13-3-4-15-16(7-13)26-12-22-15/h3-4,7-8,12H,5-6,10-11H2,1-2H3.
What are the key properties of 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 365.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162441925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).