(4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H16N4O3 — CID 110139808

IUPAC(4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ncccn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1
InChIInChI=1S/C17H16N4O3/c22-15-11-24-14-10-20(17(23)16-18-7-4-8-19-16)9-13(14)21(15)12-5-2-1-3-6-12/h1-8,13-14H,9-11H2/t13-,14-/m0/s1
InChIKeyDTGVNTWOLVIQPG-KBPBESRZSA-N
MW324.34 g/mol
LogP0.73
Rot. Bonds2

About (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139808) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139808
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ncccn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1
InChIInChI=1S/C17H16N4O3/c22-15-11-24-14-10-20(17(23)16-18-7-4-8-19-16)9-13(14)21(15)12-5-2-1-3-6-12/h1-8,13-14H,9-11H2/t13-,14-/m0/s1
InChIKeyDTGVNTWOLVIQPG-KBPBESRZSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139899
(4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139846
(4aR,7aS)-6-methylsulfonyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775198
(4aR,8aR)-4a-methyl-1-phenyl-6-(pyrimidine-2-carbonyl)-5,7,8,8a-tetrahydropyrido[3,4-b][1,4]oxazin-2-one
CID 175657190
(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 125212354
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
5-oxo-4-phenyl-3-pyridin-4-ylmorpholine-2-carboxylic acid
CID 82021571
(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810244
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402689
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139828

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139808) is (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1ncccn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1.
What is the InChIKey of (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is DTGVNTWOLVIQPG-KBPBESRZSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-15-11-24-14-10-20(17(23)16-18-7-4-8-19-16)9-13(14)21(15)12-5-2-1-3-6-12/h1-8,13-14H,9-11H2/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 324.34 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-phenyl-6-(pyrimidine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).