(2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C15H20N2O4 — CID 142799587

IUPAC(2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(=O)N1Cc2ccc(C(N)=O)cc2O[C@@H](O)[C@H]1C(C)C
InChIInChI=1S/C15H20N2O4/c1-8(2)13-15(20)21-12-6-10(14(16)19)4-5-11(12)7-17(13)9(3)18/h4-6,8,13,15,20H,7H2,1-3H3,(H2,16,19)/t13-,15-/m1/s1
InChIKeyYDGOOOJKJKLHON-UKRRQHHQSA-N
MW292.34 g/mol
LogP0.87
Rot. Bonds2

About (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 142799587) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID142799587
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(=O)N1Cc2ccc(C(N)=O)cc2O[C@@H](O)[C@H]1C(C)C
InChIInChI=1S/C15H20N2O4/c1-8(2)13-15(20)21-12-6-10(14(16)19)4-5-11(12)7-17(13)9(3)18/h4-6,8,13,15,20H,7H2,1-3H3,(H2,16,19)/t13-,15-/m1/s1
InChIKeyYDGOOOJKJKLHON-UKRRQHHQSA-N
XLogP0.87
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide with MolForge

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Related Compounds

(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440366
2-hydroxy-3-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 122439503
(2S)-4-acetyl-2-hydroxy-2-methyl-3,5-dihydro-1,4-benzoxazepine-8-carboxamide
CID 142799625
2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 122440237
4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 142799610
(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439866
2-methyl-1,3-dihydroisoindole-5-carboxamide
CID 84613951
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2-ethyl-1,3-benzodioxole-5-carboxamide
CID 137423429
5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 168737750
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466637
5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 25958

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 142799587) is (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC(=O)N1Cc2ccc(C(N)=O)cc2O[C@@H](O)[C@H]1C(C)C.
What is the InChIKey of (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is YDGOOOJKJKLHON-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-8(2)13-15(20)21-12-6-10(14(16)19)4-5-11(12)7-17(13)9(3)18/h4-6,8,13,15,20H,7H2,1-3H3,(H2,16,19)/t13-,15-/m1/s1.
What are the key properties of (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-acetyl-2-hydroxy-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142799587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).