7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine

C12H19NO — CID 164873417

IUPAC7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine
SMILESC=C1CC(C2CCOCC2)=CCCN1
InChIInChI=1S/C12H19NO/c1-10-9-12(3-2-6-13-10)11-4-7-14-8-5-11/h3,11,13H,1-2,4-9H2
InChIKeyQKZANEXIGLPONY-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.24
Rot. Bonds1

About 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine

7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine (PubChem CID 164873417) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine.

Molecular Properties

Compound Name7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine
PubChem CID164873417
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine
SMILESC=C1CC(C2CCOCC2)=CCCN1
InChIInChI=1S/C12H19NO/c1-10-9-12(3-2-6-13-10)11-4-7-14-8-5-11/h3,11,13H,1-2,4-9H2
InChIKeyQKZANEXIGLPONY-UHFFFAOYSA-N
XLogP2.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3Z)-2-ethylidene-4-(oxan-4-yl)-3-prop-2-enylidene-1H-pyrrole
CID 88905287
4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine
CID 123759937
4-Methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine
CID 143979494
(3aZ,5Z,9E)-3-(oxan-4-yl)-7,8-dihydro-1H-cycloocta[b]pyrrole
CID 144251588
N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine
CID 155313838
(E)-N-(oxan-4-ylmethyl)oct-3-en-4-amine
CID 156288617
6-Methyl-4-(oxan-4-ylmethyl)-1,2-dihydropyridine
CID 167023582
5-(Oxan-4-yl)-1,2,3,4,7,8-hexahydroazocine
CID 173708062
N-(cyclohex-3-en-1-ylmethyl)oxepan-4-amine
CID 65081411
4-methyl-5-(oxan-4-yl)-N-propylpent-3-en-1-amine
CID 79597956
N-ethyl-4-methyl-5-(oxan-4-yl)pent-3-en-1-amine
CID 79599240
N,4-dimethyl-5-(oxan-4-yl)pent-3-en-1-amine
CID 79599339

Frequently Asked Questions

What is the IUPAC name of 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine?
The IUPAC name of 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine (CID 164873417) is 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine.
What is the SMILES notation for 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine?
The canonical SMILES for 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine is C=C1CC(C2CCOCC2)=CCCN1.
What is the InChIKey of 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine?
The InChIKey is QKZANEXIGLPONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-10-9-12(3-2-6-13-10)11-4-7-14-8-5-11/h3,11,13H,1-2,4-9H2.
What are the key properties of 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine?
7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine has a molecular weight of 193.29 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine is sourced from PubChem (CID 164873417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).