(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one

C16H19BrN2O — CID 72696376

IUPAC(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C16H19BrN2O/c17-15-3-1-2-12(7-15)4-5-16(20)19-10-13-6-14(11-19)9-18-8-13/h1-5,7,13-14,18H,6,8-11H2/b5-4+/t13-,14+
InChIKeyJNFFOHYPLIQVOF-TWRSITDPSA-N
MW335.25 g/mol
LogP2.53
Rot. Bonds2

About (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one

(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one (PubChem CID 72696376) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
PubChem CID72696376
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C16H19BrN2O/c17-15-3-1-2-12(7-15)4-5-16(20)19-10-13-6-14(11-19)9-18-8-13/h1-5,7,13-14,18H,6,8-11H2/b5-4+/t13-,14+
InChIKeyJNFFOHYPLIQVOF-TWRSITDPSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380
(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 72696381
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406
(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78952430
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 76990237
5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455247
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one (CID 72696376) is (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
The InChIKey is JNFFOHYPLIQVOF-TWRSITDPSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-15-3-1-2-12(7-15)4-5-16(20)19-10-13-6-14(11-19)9-18-8-13/h1-5,7,13-14,18H,6,8-11H2/b5-4+/t13-,14+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one has a molecular weight of 335.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 72696376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).