(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C16H15BrN2O — CID 62998701

IUPAC(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCCc2ccccc21
InChIInChI=1S/C16H15BrN2O/c17-13-8-9-14(18-11-13)16(20)19-10-4-3-6-12-5-1-2-7-15(12)19/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyZVDHDQSJCSYXIE-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.83
Rot. Bonds1

About (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 62998701) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID62998701
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCCc2ccccc21
InChIInChI=1S/C16H15BrN2O/c17-13-8-9-14(18-11-13)16(20)19-10-4-3-6-12-5-1-2-7-15(12)19/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyZVDHDQSJCSYXIE-UHFFFAOYSA-N
XLogP3.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(azepan-1-yl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109196863
3,4-dihydro-2H-quinolin-1-yl-[5-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109179730
(5-anilino-2-pyridinyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109197060
methyl 6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-3-carboxylate
CID 31676778
[5-(cyclopropylamino)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109180125
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
2,3-dihydroindol-1-yl-[5-(methylamino)-2-pyridinyl]methanone
CID 104639992
2,3-dihydroindol-1-yl-(5-hydrazinyl-2-pyridinyl)methanone
CID 104642375
(5-anilino-2-pyridinyl)-(2,3-dihydroindol-1-yl)methanone
CID 109197059
3,4-dihydro-2H-quinolin-1-yl-[5-(2-fluoroanilino)-2-pyridinyl]methanone
CID 109197873
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
3,4-dihydro-2H-quinolin-1-yl-[5-(methylamino)pyrazin-2-yl]methanone
CID 107374099

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 62998701) is (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1ccc(Br)cn1)N1CCCCc2ccccc21.
What is the InChIKey of (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is ZVDHDQSJCSYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-13-8-9-14(18-11-13)16(20)19-10-4-3-6-12-5-1-2-7-15(12)19/h1-2,5,7-9,11H,3-4,6,10H2.
What are the key properties of (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 331.21 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 62998701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).