ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C12H15NO3 — CID 141202819

IUPACethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCCOC(=O)N1C=CCOC2=C1CCC=C2
InChIInChI=1S/C12H15NO3/c1-2-15-12(14)13-8-5-9-16-11-7-4-3-6-10(11)13/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyATBSSFZXLBKTLZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.55
Rot. Bonds1

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

ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 141202819) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID141202819
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCCOC(=O)N1C=CCOC2=C1CCC=C2
InChIInChI=1S/C12H15NO3/c1-2-15-12(14)13-8-5-9-16-11-7-4-3-6-10(11)13/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyATBSSFZXLBKTLZ-UHFFFAOYSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.55
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
ethyl 4-methoxy-2-methyl-2H-pyridine-1-carboxylate
CID 18711316
3-Propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
CID 60067172
3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202629
propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202675
3-Methyl-4,5-dihydro-1,3-benzoxazol-2-one
CID 142262002

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 141202819) is ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate is CCOC(=O)N1C=CCOC2=C1CCC=C2.
What is the InChIKey of ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is ATBSSFZXLBKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-15-12(14)13-8-5-9-16-11-7-4-3-6-10(11)13/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 141202819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).