(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H21N5O2 — CID 97402718

IUPAC(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1cc(CN2C[C@@H]3[C@@H](C2)OCC(=O)N3Cc2ccncc2)cn1
InChIInChI=1S/C17H21N5O2/c1-20-7-14(6-19-20)8-21-10-15-16(11-21)24-12-17(23)22(15)9-13-2-4-18-5-3-13/h2-7,15-16H,8-12H2,1H3/t15-,16-/m1/s1
InChIKeyWHKQSOVEHWMBBX-HZPDHXFCSA-N
MW327.39 g/mol
LogP0.43
Rot. Bonds4

About (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402718) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402718
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1cc(CN2C[C@@H]3[C@@H](C2)OCC(=O)N3Cc2ccncc2)cn1
InChIInChI=1S/C17H21N5O2/c1-20-7-14(6-19-20)8-21-10-15-16(11-21)24-12-17(23)22(15)9-13-2-4-18-5-3-13/h2-7,15-16H,8-12H2,1H3/t15-,16-/m1/s1
InChIKeyWHKQSOVEHWMBBX-HZPDHXFCSA-N
XLogP0.43
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402718) is (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1cc(CN2C[C@@H]3[C@@H](C2)OCC(=O)N3Cc2ccncc2)cn1.
What is the InChIKey of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WHKQSOVEHWMBBX-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-20-7-14(6-19-20)8-21-10-15-16(11-21)24-12-17(23)22(15)9-13-2-4-18-5-3-13/h2-7,15-16H,8-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 327.39 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).