4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile

C24H22N4O4 — CID 156519402

IUPAC4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCc1nc2ccc(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H22N4O4/c1-15-26-22-7-6-19(32-20-8-9-27-18(10-20)14-31-24(27)30)11-21(22)23(29)28(15)13-17-4-2-16(12-25)3-5-17/h2-7,11,18,20H,8-10,13-14H2,1H3/t18-,20-/m0/s1
InChIKeyHLNGXLBOEFXBPE-ICSRJNTNSA-N
MW430.46 g/mol
LogP2.99
Rot. Bonds4

About 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile

4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 156519402) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID156519402
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESCc1nc2ccc(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H22N4O4/c1-15-26-22-7-6-19(32-20-8-9-27-18(10-20)14-31-24(27)30)11-21(22)23(29)28(15)13-17-4-2-16(12-25)3-5-17/h2-7,11,18,20H,8-10,13-14H2,1H3/t18-,20-/m0/s1
InChIKeyHLNGXLBOEFXBPE-ICSRJNTNSA-N
XLogP2.99
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519543
4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxo-7-pyrazolo[1,5-a]pyridin-2-ylquinazolin-3-yl]methyl]benzonitrile
CID 156519533
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519283
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyridin-3-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519430
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519449
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyrrolo[1,2-a]pyrazin-7-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519288
methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156519682
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519529
N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
CID 1456631
4-[(2,6-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 82150674
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 156519402) is 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile is Cc1nc2ccc(O[C@H]3CCN4C(=O)OC[C@@H]4C3)cc2c(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is HLNGXLBOEFXBPE-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-26-22-7-6-19(32-20-8-9-27-18(10-20)14-31-24(27)30)11-21(22)23(29)28(15)13-17-4-2-16(12-25)3-5-17/h2-7,11,18,20H,8-10,13-14H2,1H3/t18-,20-/m0/s1.
What are the key properties of 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile?
4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 430.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-2-methyl-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 156519402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).