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

C19H25N3O3 — CID 56775224

IUPAC(4aR,7aS)-4-(cyclohexylmethyl)-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(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C19H25N3O3/c23-18-13-25-17-12-21(19(24)15-7-4-8-20-9-15)11-16(17)22(18)10-14-5-2-1-3-6-14/h4,7-9,14,16-17H,1-3,5-6,10-13H2/t16-,17+/m1/s1
InChIKeyBEHKEQCBPLDXNO-SJORKVTESA-N
MW343.43 g/mol
LogP1.71
Rot. Bonds3

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

(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775224) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775224
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(4aR,7aS)-4-(cyclohexylmethyl)-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(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C19H25N3O3/c23-18-13-25-17-12-21(19(24)15-7-4-8-20-9-15)11-16(17)22(18)10-14-5-2-1-3-6-14/h4,7-9,14,16-17H,1-3,5-6,10-13H2/t16-,17+/m1/s1
InChIKeyBEHKEQCBPLDXNO-SJORKVTESA-N
XLogP1.71
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402689
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 133136872
7-(cyclohexylmethyl)-2-(pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45220503
(3aR,7aR)-4-(oxan-4-ylmethyl)-1-(pyridine-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124916304
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
[(1R,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]-pyridin-3-ylmethanone
CID 98470590
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
8-(cyclohexylmethyl)-4-methyl-2-[1-(pyridine-3-carbonyl)piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110268560
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775224) is (4aR,7aS)-4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclohexylmethyl)-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(CC3CCCCC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BEHKEQCBPLDXNO-SJORKVTESA-N. The full InChI is InChI=1S/C19H25N3O3/c23-18-13-25-17-12-21(19(24)15-7-4-8-20-9-15)11-16(17)22(18)10-14-5-2-1-3-6-14/h4,7-9,14,16-17H,1-3,5-6,10-13H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 343.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).