(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H19N3O3 — CID 56775235

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C16H19N3O3/c20-15-10-22-14-9-18(16(21)12-2-1-5-17-6-12)8-13(14)19(15)7-11-3-4-11/h1-2,5-6,11,13-14H,3-4,7-10H2/t13-,14+/m1/s1
InChIKeyVBAWTBMUGYSMRV-KGLIPLIRSA-N
MW301.35 g/mol
LogP0.54
Rot. Bonds3

About (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775235) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775235
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C16H19N3O3/c20-15-10-22-14-9-18(16(21)12-2-1-5-17-6-12)8-13(14)19(15)7-11-3-4-11/h1-2,5-6,11,13-14H,3-4,7-10H2/t13-,14+/m1/s1
InChIKeyVBAWTBMUGYSMRV-KGLIPLIRSA-N
XLogP0.54
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

Nicopholine
CID 68116
(3,5-Dimethylmorpholin-4-yl)-(3-pyridyl)methanone
CID 306096
N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 4660465
N-[3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
CID 44442780
N-ethyl-N-(2-morpholin-4-ylethyl)nicotinamide
CID 56747082
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774952
(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775016
(4aR,7aS)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775025
(4aR,7aS)-6-benzyl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775028
(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775225
(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775236
(4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775243

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775235) is (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is VBAWTBMUGYSMRV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15-10-22-14-9-18(16(21)12-2-1-5-17-6-12)8-13(14)19(15)7-11-3-4-11/h1-2,5-6,11,13-14H,3-4,7-10H2/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 301.35 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).