4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid

C20H21N3O4 — CID 56775017

IUPAC4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3C2)cc1
InChIInChI=1S/C20H21N3O4/c24-19-13-27-18-12-22(9-14-3-5-16(6-4-14)20(25)26)11-17(18)23(19)10-15-2-1-7-21-8-15/h1-8,17-18H,9-13H2,(H,25,26)/t17-,18+/m1/s1
InChIKeyZSSCTXFANCBQTA-MSOLQXFVSA-N
MW367.41 g/mol
LogP1.39
Rot. Bonds5

About 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid

4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid (PubChem CID 56775017) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid
PubChem CID56775017
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3C2)cc1
InChIInChI=1S/C20H21N3O4/c24-19-13-27-18-12-22(9-14-3-5-16(6-4-14)20(25)26)11-17(18)23(19)10-15-2-1-7-21-8-15/h1-8,17-18H,9-13H2,(H,25,26)/t17-,18+/m1/s1
InChIKeyZSSCTXFANCBQTA-MSOLQXFVSA-N
XLogP1.39
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid (CID 56775017) is 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C[C@@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3C2)cc1.
What is the InChIKey of 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid?
The InChIKey is ZSSCTXFANCBQTA-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19-13-27-18-12-22(9-14-3-5-16(6-4-14)20(25)26)11-17(18)23(19)10-15-2-1-7-21-8-15/h1-8,17-18H,9-13H2,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid?
4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid has a molecular weight of 367.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid is sourced from PubChem (CID 56775017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).