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

C15H18N4O3 — CID 97402689

IUPAC(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccnnc1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CC1
InChIInChI=1S/C15H18N4O3/c20-14-9-22-13-8-18(15(21)11-3-4-16-17-5-11)7-12(13)19(14)6-10-1-2-10/h3-5,10,12-13H,1-2,6-9H2/t12-,13-/m1/s1
InChIKeyYHPJIQDYUHRSEM-CHWSQXEVSA-N
MW302.33 g/mol
LogP-0.06
Rot. Bonds3

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

(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402689) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402689
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccnnc1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CC1
InChIInChI=1S/C15H18N4O3/c20-14-9-22-13-8-18(15(21)11-3-4-16-17-5-11)7-12(13)19(14)6-10-1-2-10/h3-5,10,12-13H,1-2,6-9H2/t12-,13-/m1/s1
InChIKeyYHPJIQDYUHRSEM-CHWSQXEVSA-N
XLogP-0.06
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775224
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
1-(cyclopropylmethyl)-7-(pyridazine-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97411617
(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775166
[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131688439
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139828
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402689) is (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1ccnnc1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CC1.
What is the InChIKey of (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is YHPJIQDYUHRSEM-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-14-9-22-13-8-18(15(21)11-3-4-16-17-5-11)7-12(13)19(14)6-10-1-2-10/h3-5,10,12-13H,1-2,6-9H2/t12-,13-/m1/s1.
What are the key properties of (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 302.33 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).