(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

C14H20N2O2 — CID 97033005

IUPAC(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1NCCOc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-13(17)12-10-6-4-5-7-11(10)18-9-8-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyXMUNKVKKSXXWIO-GFCCVEGCSA-N
MW248.33 g/mol
LogP1.62
Rot. Bonds1

About (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 97033005) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
PubChem CID97033005
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1NCCOc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-13(17)12-10-6-4-5-7-11(10)18-9-8-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyXMUNKVKKSXXWIO-GFCCVEGCSA-N
XLogP1.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138011518
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138010022
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014959
N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138009990
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 52983570
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014830
N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 70041117
1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea
CID 165450407
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2,2-dimethylpropyl)-1-methylurea
CID 110750879
5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid
CID 52984151
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569

Frequently Asked Questions

What is the IUPAC name of (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (CID 97033005) is (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is CC(C)(C)NC(=O)[C@@H]1NCCOc2ccccc21.
What is the InChIKey of (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is XMUNKVKKSXXWIO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)16-13(17)12-10-6-4-5-7-11(10)18-9-8-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 97033005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).