(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C19H23N5O3 — CID 56775348

IUPAC(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21
InChIInChI=1S/C19H23N5O3/c1-22-8-7-20-17(22)12-24-15-10-23(11-16(15)27-13-18(24)25)19(26)21-9-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3,(H,21,26)/t15-,16+/m1/s1
InChIKeySURWPDUSJYLFOK-CVEARBPZSA-N
MW369.43 g/mol
LogP0.74
Rot. Bonds4

About (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775348) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775348
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21
InChIInChI=1S/C19H23N5O3/c1-22-8-7-20-17(22)12-24-15-10-23(11-16(15)27-13-18(24)25)19(26)21-9-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3,(H,21,26)/t15-,16+/m1/s1
InChIKeySURWPDUSJYLFOK-CVEARBPZSA-N
XLogP0.74
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

2-methoxy-1-(4-phenyl-4-(1-(1-phenylethyl)-1H-imidazol-2-yl)piperidin-1-yl)ethanone
CID 11373068
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CID 56775027
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775142
US10280167, Example 11
CID 89564073
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-imidazol-1-ylbutanamide
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N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methylpropoxy)propanamide
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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775348) is (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is Cn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is SURWPDUSJYLFOK-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-22-8-7-20-17(22)12-24-15-10-23(11-16(15)27-13-18(24)25)19(26)21-9-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3,(H,21,26)/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).