3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one

C17H22N2O4 — CID 167810034

IUPAC3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one
SMILESCC1(C)CN(C(=O)c2ccc(C3CC3)[nH]c2=O)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C17H22N2O4/c1-17(2)9-19(13-7-22-8-14(13)23-17)16(21)11-5-6-12(10-3-4-10)18-15(11)20/h5-6,10,13-14H,3-4,7-9H2,1-2H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyDFYFSLCOKZMMMA-ZIAGYGMSSA-N
MW318.37 g/mol
LogP1.27
Rot. Bonds2

About 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one

3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one (PubChem CID 167810034) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one
PubChem CID167810034
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one
SMILESCC1(C)CN(C(=O)c2ccc(C3CC3)[nH]c2=O)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C17H22N2O4/c1-17(2)9-19(13-7-22-8-14(13)23-17)16(21)11-5-6-12(10-3-4-10)18-15(11)20/h5-6,10,13-14H,3-4,7-9H2,1-2H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyDFYFSLCOKZMMMA-ZIAGYGMSSA-N
XLogP1.27
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one (CID 167810034) is 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one is CC1(C)CN(C(=O)c2ccc(C3CC3)[nH]c2=O)[C@@H]2COC[C@H]2O1.
What is the InChIKey of 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one?
The InChIKey is DFYFSLCOKZMMMA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2)9-19(13-7-22-8-14(13)23-17)16(21)11-5-6-12(10-3-4-10)18-15(11)20/h5-6,10,13-14H,3-4,7-9H2,1-2H3,(H,18,20)/t13-,14-/m1/s1.
What are the key properties of 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one?
3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one has a molecular weight of 318.37 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one is sourced from PubChem (CID 167810034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).