(5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C12H17NO3 — CID 79014321

IUPAC(5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1cc(OC)c2c(c1)OCCC[C@@H]2N
InChIInChI=1S/C12H17NO3/c1-14-8-6-10(15-2)12-9(13)4-3-5-16-11(12)7-8/h6-7,9H,3-5,13H2,1-2H3/t9-/m0/s1
InChIKeyKPRDHWDEFGDMMG-VIFPVBQESA-N
MW223.27 g/mol
LogP1.88
Rot. Bonds2

About (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 79014321) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID79014321
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1cc(OC)c2c(c1)OCCC[C@@H]2N
InChIInChI=1S/C12H17NO3/c1-14-8-6-10(15-2)12-9(13)4-3-5-16-11(12)7-8/h6-7,9H,3-5,13H2,1-2H3/t9-/m0/s1
InChIKeyKPRDHWDEFGDMMG-VIFPVBQESA-N
XLogP1.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 79014321) is (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COc1cc(OC)c2c(c1)OCCC[C@@H]2N.
What is the InChIKey of (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is KPRDHWDEFGDMMG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-14-8-6-10(15-2)12-9(13)4-3-5-16-11(12)7-8/h6-7,9H,3-5,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 223.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6,8-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 79014321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).