(3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one

C18H19N3O3 — CID 10969404

IUPAC(3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCC(C)c1nc2ccccc2c(=O)n1N1C(=O)O[C@H]2C=CCC[C@H]21
InChIInChI=1S/C18H19N3O3/c1-11(2)16-19-13-8-4-3-7-12(13)17(22)21(16)20-14-9-5-6-10-15(14)24-18(20)23/h3-4,6-8,10-11,14-15H,5,9H2,1-2H3/t14-,15+/m1/s1
InChIKeyQQXZDLXIAKLGPQ-CABCVRRESA-N
MW325.37 g/mol
LogP2.70
Rot. Bonds2

About (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one

(3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one (PubChem CID 10969404) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one
PubChem CID10969404
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCC(C)c1nc2ccccc2c(=O)n1N1C(=O)O[C@H]2C=CCC[C@H]21
InChIInChI=1S/C18H19N3O3/c1-11(2)16-19-13-8-4-3-7-12(13)17(22)21(16)20-14-9-5-6-10-15(14)24-18(20)23/h3-4,6-8,10-11,14-15H,5,9H2,1-2H3/t14-,15+/m1/s1
InChIKeyQQXZDLXIAKLGPQ-CABCVRRESA-N
XLogP2.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one (CID 10969404) is (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one is CC(C)c1nc2ccccc2c(=O)n1N1C(=O)O[C@H]2C=CCC[C@H]21.
What is the InChIKey of (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one?
The InChIKey is QQXZDLXIAKLGPQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11(2)16-19-13-8-4-3-7-12(13)17(22)21(16)20-14-9-5-6-10-15(14)24-18(20)23/h3-4,6-8,10-11,14-15H,5,9H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one?
(3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one has a molecular weight of 325.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-3a,4,5,7a-tetrahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 10969404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).