(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C16H18N2O3 — CID 110139945

IUPAC(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)c3ccc4c(c3)CCC4)C[C@@H]2N1
InChIInChI=1S/C16H18N2O3/c19-15-9-21-14-8-18(7-13(14)17-15)16(20)12-5-4-10-2-1-3-11(10)6-12/h4-6,13-14H,1-3,7-9H2,(H,17,19)/t13-,14-/m0/s1
InChIKeyTVIZWXQDDPQDBT-KBPBESRZSA-N
MW286.33 g/mol
LogP0.51
Rot. Bonds1

About (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139945) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139945
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)c3ccc4c(c3)CCC4)C[C@@H]2N1
InChIInChI=1S/C16H18N2O3/c19-15-9-21-14-8-18(7-13(14)17-15)16(20)12-5-4-10-2-1-3-11(10)6-12/h4-6,13-14H,1-3,7-9H2,(H,17,19)/t13-,14-/m0/s1
InChIKeyTVIZWXQDDPQDBT-KBPBESRZSA-N
XLogP0.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

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CID 124890683
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120657187
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CID 124605887
(3-aminopiperidin-1-yl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 61298118
(4aS,8aR)-6-[4-(methoxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135744
[(3S)-3-hydroxypyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
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6-[(3R)-1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
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2,3-dihydro-1H-inden-5-yl-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422317
[2-(4-chlorophenyl)morpholin-4-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
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(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
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(4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
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(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139857

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139945) is (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C(=O)c3ccc4c(c3)CCC4)C[C@@H]2N1.
What is the InChIKey of (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is TVIZWXQDDPQDBT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15-9-21-14-8-18(7-13(14)17-15)16(20)12-5-4-10-2-1-3-11(10)6-12/h4-6,13-14H,1-3,7-9H2,(H,17,19)/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 286.33 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).