5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine

C15H21NO3 — CID 112706602

IUPAC5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESc1ccc2c(c1)OCCCN2CCC1OCCCO1
InChIInChI=1S/C15H21NO3/c1-2-6-14-13(5-1)16(8-3-10-17-14)9-7-15-18-11-4-12-19-15/h1-2,5-6,15H,3-4,7-12H2
InChIKeyRHRADECRZNXSIU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.43
Rot. Bonds3

About 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine

5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 112706602) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID112706602
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESc1ccc2c(c1)OCCCN2CCC1OCCCO1
InChIInChI=1S/C15H21NO3/c1-2-6-14-13(5-1)16(8-3-10-17-14)9-7-15-18-11-4-12-19-15/h1-2,5-6,15H,3-4,7-12H2
InChIKeyRHRADECRZNXSIU-UHFFFAOYSA-N
XLogP2.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine (CID 112706602) is 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine is c1ccc2c(c1)OCCCN2CCC1OCCCO1.
What is the InChIKey of 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is RHRADECRZNXSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-6-14-13(5-1)16(8-3-10-17-14)9-7-15-18-11-4-12-19-15/h1-2,5-6,15H,3-4,7-12H2.
What are the key properties of 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine?
5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 263.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 112706602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).