1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

C19H23BrN2O2 — CID 166418634

IUPAC1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCCCc3ccc(Br)cc32)CC1
InChIInChI=1S/C19H23BrN2O2/c1-2-18(23)21-11-8-15(9-12-21)19(24)22-10-4-3-5-14-6-7-16(20)13-17(14)22/h2,6-7,13,15H,1,3-5,8-12H2
InChIKeyWYFCLXISGDBEGD-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.54
Rot. Bonds2

About 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 166418634) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID166418634
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCCCc3ccc(Br)cc32)CC1
InChIInChI=1S/C19H23BrN2O2/c1-2-18(23)21-11-8-15(9-12-21)19(24)22-10-4-3-5-14-6-7-16(20)13-17(14)22/h2,6-7,13,15H,1,3-5,8-12H2
InChIKeyWYFCLXISGDBEGD-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.54
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

8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 91252652
tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate
CID 167962123
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-cyclobutylmethanone
CID 55055284
1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
CID 139020307
(6-bromo-2,3-dihydroindol-1-yl)-piperidin-2-ylmethanone
CID 119324720
N-[6-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166412785
1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
CID 171509384
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161630
N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413013
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 60537839
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 166418634) is 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCCCc3ccc(Br)cc32)CC1.
What is the InChIKey of 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WYFCLXISGDBEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-2-18(23)21-11-8-15(9-12-21)19(24)22-10-4-3-5-14-6-7-16(20)13-17(14)22/h2,6-7,13,15H,1,3-5,8-12H2.
What are the key properties of 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 391.31 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166418634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).