(5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C22H22N4O2 — CID 154823916

IUPAC(5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(c3nc(-c4ccccc4)nc4ccccc34)C[C@@H]21
InChIInChI=1S/C22H22N4O2/c1-25-18-13-26(14-19(18)28-12-11-20(25)27)22-16-9-5-6-10-17(16)23-21(24-22)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3/t18-,19-/m0/s1
InChIKeyBLPYZFRJUSPFIB-OALUTQOASA-N
MW374.44 g/mol
LogP2.73
Rot. Bonds2

About (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154823916) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154823916
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(c3nc(-c4ccccc4)nc4ccccc34)C[C@@H]21
InChIInChI=1S/C22H22N4O2/c1-25-18-13-26(14-19(18)28-12-11-20(25)27)22-16-9-5-6-10-17(16)23-21(24-22)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3/t18-,19-/m0/s1
InChIKeyBLPYZFRJUSPFIB-OALUTQOASA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154823916) is (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(c3nc(-c4ccccc4)nc4ccccc34)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is BLPYZFRJUSPFIB-OALUTQOASA-N. The full InChI is InChI=1S/C22H22N4O2/c1-25-18-13-26(14-19(18)28-12-11-20(25)27)22-16-9-5-6-10-17(16)23-21(24-22)15-7-3-2-4-8-15/h2-10,18-19H,11-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 374.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-methyl-7-(2-phenylquinazolin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154823916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).