1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one

C14H17NO2 — CID 139020307

IUPAC1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCc2ccc(OC)cc21
InChIInChI=1S/C14H17NO2/c1-3-14(16)15-9-5-4-6-11-7-8-12(17-2)10-13(11)15/h3,7-8,10H,1,4-6,9H2,2H3
InChIKeyMEVPXWRKSABCFI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.55
Rot. Bonds2

About 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one

1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one (PubChem CID 139020307) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
PubChem CID139020307
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCc2ccc(OC)cc21
InChIInChI=1S/C14H17NO2/c1-3-14(16)15-9-5-4-6-11-7-8-12(17-2)10-13(11)15/h3,7-8,10H,1,4-6,9H2,2H3
InChIKeyMEVPXWRKSABCFI-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
[2-formyl-4-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]boronic acid
CID 166432580
7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 139015344
(5-bromofuran-2-yl)-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110749680
1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166418634
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
CID 123730901
1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzazepine
CID 86703343
1-[2-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]pyrrolidin-2-one
CID 71855025
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione
CID 19612116
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-(3-methoxyphenyl)methanone
CID 28707170

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one (CID 139020307) is 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCCc2ccc(OC)cc21.
What is the InChIKey of 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one?
The InChIKey is MEVPXWRKSABCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-14(16)15-9-5-4-6-11-7-8-12(17-2)10-13(11)15/h3,7-8,10H,1,4-6,9H2,2H3.
What are the key properties of 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one?
1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 139020307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).