methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate

C14H17NO2 — CID 79896178

IUPACmethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCc2ccccc2C1
InChIInChI=1S/C14H17NO2/c1-17-14(16)8-10-15-9-4-7-12-5-2-3-6-13(12)11-15/h2-3,5-6,8,10H,4,7,9,11H2,1H3
InChIKeyJDOBDCSWDSINJR-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.12
Rot. Bonds2

About methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate

methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate (PubChem CID 79896178) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
PubChem CID79896178
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCc2ccccc2C1
InChIInChI=1S/C14H17NO2/c1-17-14(16)8-10-15-9-4-7-12-5-2-3-6-13(12)11-15/h2-3,5-6,8,10H,4,7,9,11H2,1H3
InChIKeyJDOBDCSWDSINJR-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984
methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate
CID 79897321
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63153254
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
CID 63152667
methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate
CID 79897320
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoate
CID 79896494
methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate
CID 146076884
methyl (E)-3-(2-oxopyrrolidin-1-yl)-3-phenylprop-2-enoate
CID 139041263

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate (CID 79896178) is methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate is COC(=O)C=CN1CCCc2ccccc2C1.
What is the InChIKey of methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate?
The InChIKey is JDOBDCSWDSINJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-14(16)8-10-15-9-4-7-12-5-2-3-6-13(12)11-15/h2-3,5-6,8,10H,4,7,9,11H2,1H3.
What are the key properties of methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate?
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate has a molecular weight of 231.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate is sourced from PubChem (CID 79896178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).