propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C13H17NO3 — CID 141202675

IUPACpropan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCC(C)OC(=O)N1C=CCOC2=C1CCC=C2
InChIInChI=1S/C13H17NO3/c1-10(2)17-13(15)14-8-5-9-16-12-7-4-3-6-11(12)14/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyHPJZYJQWAMJQJC-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.94
Rot. Bonds1

About propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate

propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 141202675) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID141202675
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namepropan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCC(C)OC(=O)N1C=CCOC2=C1CCC=C2
InChIInChI=1S/C13H17NO3/c1-10(2)17-13(15)14-8-5-9-16-12-7-4-3-6-11(12)14/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyHPJZYJQWAMJQJC-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-Methoxy-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
CID 12793535
methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102578462
3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202629
ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202819
tert-butyl N-ethenyl-N-[(2E,4E)-4-methoxyhepta-2,4-dien-2-yl]carbamate
CID 155082314

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 141202675) is propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate is CC(C)OC(=O)N1C=CCOC2=C1CCC=C2.
What is the InChIKey of propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is HPJZYJQWAMJQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(2)17-13(15)14-8-5-9-16-12-7-4-3-6-11(12)14/h4-5,7-8,10H,3,6,9H2,1-2H3.
What are the key properties of propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 141202675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).