N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C16H16ClN3O — CID 10214947

IUPACN-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H16ClN3O/c17-15-6-5-14(11-18-15)19-16(21)20-9-7-12-3-1-2-4-13(12)8-10-20/h1-6,11H,7-10H2,(H,19,21)
InChIKeyDADLXCCWSHYYIK-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.37
Rot. Bonds1

About N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 10214947) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID10214947
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H16ClN3O/c17-15-6-5-14(11-18-15)19-16(21)20-9-7-12-3-1-2-4-13(12)8-10-20/h1-6,11H,7-10H2,(H,19,21)
InChIKeyDADLXCCWSHYYIK-UHFFFAOYSA-N
XLogP3.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-pyridinyl)-3-cyclopropylpyrrolidine-1-carboxamide
CID 146084912
N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 10150875
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
N-(6-chloro-3-pyridinyl)-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide
CID 72877334
N-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 146075621
N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 124734875
(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 118789483
N-(6-fluoro-3-pyridinyl)-4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine-1-carboxamide
CID 125161166
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
N-(6-chloro-3-pyridinyl)-2-cyclopropyl-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxamide
CID 70736483
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 10214947) is N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is O=C(Nc1ccc(Cl)nc1)N1CCc2ccccc2CC1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is DADLXCCWSHYYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-15-6-5-14(11-18-15)19-16(21)20-9-7-12-3-1-2-4-13(12)8-10-20/h1-6,11H,7-10H2,(H,19,21).
What are the key properties of N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 301.78 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 10214947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).