ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine

C13H23NO — CID 156637556

IUPACethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine
SMILESC=C/C(C)=C\C1=C(C)OCCNC1.CC
InChIInChI=1S/C11H17NO.C2H6/c1-4-9(2)7-11-8-12-5-6-13-10(11)3;1-2/h4,7,12H,1,5-6,8H2,2-3H3;1-2H3/b9-7-;
InChIKeySLDPKLVDHOMEOR-VILQZVERSA-N
MW209.33 g/mol
LogP3.04
Rot. Bonds2

About ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine

ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine (PubChem CID 156637556) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine.

Molecular Properties

Compound Nameethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine
PubChem CID156637556
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Nameethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine
SMILESC=C/C(C)=C\C1=C(C)OCCNC1.CC
InChIInChI=1S/C11H17NO.C2H6/c1-4-9(2)7-11-8-12-5-6-13-10(11)3;1-2/h4,7,12H,1,5-6,8H2,2-3H3;1-2H3/b9-7-;
InChIKeySLDPKLVDHOMEOR-VILQZVERSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine
CID 143135335
N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
CID 143503054
N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine
CID 145018088
4-(3-ethoxy-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine
CID 57283088
3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium
CID 59586494
(E)-4-(3-ethoxy-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine
CID 68755854
(2E,3Z)-2-ethylidene-N-[(2R)-1-methoxypropan-2-yl]-5-methylhexa-3,5-dien-1-amine
CID 88268271
(3E,5Z,7E)-8-methoxy-N-(2-methoxyethyl)-4,6-dimethylnona-1,3,5,7-tetraen-5-amine
CID 118146496
10-Methyl-2-oxa-5-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
CID 123414166
4-[3-(Methylamino)propoxy]-2-methylidenepent-3-en-1-amine
CID 123647646
N-(2-hexa-2,4-dien-2-yloxyethyl)propan-1-amine
CID 123924894
2,8-Dimethyl-2,3,4,4a-tetrahydrocyclohepta[b][1,4]oxazine
CID 130340258

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine?
The IUPAC name of ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine (CID 156637556) is ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine.
What is the SMILES notation for ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine?
The canonical SMILES for ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine is C=C/C(C)=C\C1=C(C)OCCNC1.CC.
What is the InChIKey of ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine?
The InChIKey is SLDPKLVDHOMEOR-VILQZVERSA-N. The full InChI is InChI=1S/C11H17NO.C2H6/c1-4-9(2)7-11-8-12-5-6-13-10(11)3;1-2/h4,7,12H,1,5-6,8H2,2-3H3;1-2H3/b9-7-;.
What are the key properties of ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine?
ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine has a molecular weight of 209.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine is sourced from PubChem (CID 156637556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).