1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one

C21H26N2O3 — CID 166411310

IUPAC1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCc3ccc(C(C)=O)cc3CC2)C1
InChIInChI=1S/C21H26N2O3/c1-3-20(25)23-10-4-5-19(14-23)21(26)22-11-8-16-6-7-17(15(2)24)13-18(16)9-12-22/h3,6-7,13,19H,1,4-5,8-12,14H2,2H3
InChIKeyOTLVDQHMWRILIL-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.24
Rot. Bonds3

About 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one

1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 166411310) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID166411310
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCc3ccc(C(C)=O)cc3CC2)C1
InChIInChI=1S/C21H26N2O3/c1-3-20(25)23-10-4-5-19(14-23)21(26)22-11-8-16-6-7-17(15(2)24)13-18(16)9-12-22/h3,6-7,13,19H,1,4-5,8-12,14H2,2H3
InChIKeyOTLVDQHMWRILIL-UHFFFAOYSA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.24
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

1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413069
1-[3-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413068
1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411385
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284
cyclopropyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806430
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411448
methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
CID 166413264
1-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110686076
N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413013

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 166411310) is 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCc3ccc(C(C)=O)cc3CC2)C1.
What is the InChIKey of 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OTLVDQHMWRILIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-20(25)23-10-4-5-19(14-23)21(26)22-11-8-16-6-7-17(15(2)24)13-18(16)9-12-22/h3,6-7,13,19H,1,4-5,8-12,14H2,2H3.
What are the key properties of 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one?
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166411310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).