3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C15H22N2O3 — CID 141202629

IUPAC3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCN(C)CCCOC(=O)N1C=CCOC2=C1CCC=C2
InChIInChI=1S/C15H22N2O3/c1-16(2)9-5-12-20-15(18)17-10-6-11-19-14-8-4-3-7-13(14)17/h4,6,8,10H,3,5,7,9,11-12H2,1-2H3
InChIKeyVRASKOMXDJSDST-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.48
Rot. Bonds4

About 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate

3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 141202629) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID141202629
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCN(C)CCCOC(=O)N1C=CCOC2=C1CCC=C2
InChIInChI=1S/C15H22N2O3/c1-16(2)9-5-12-20-15(18)17-10-6-11-19-14-8-4-3-7-13(14)17/h4,6,8,10H,3,5,7,9,11-12H2,1-2H3
InChIKeyVRASKOMXDJSDST-UHFFFAOYSA-N
XLogP2.48
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202675
ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202819

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 141202629) is 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate is CN(C)CCCOC(=O)N1C=CCOC2=C1CCC=C2.
What is the InChIKey of 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is VRASKOMXDJSDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16(2)9-5-12-20-15(18)17-10-6-11-19-14-8-4-3-7-13(14)17/h4,6,8,10H,3,5,7,9,11-12H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 141202629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).