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

C23H22ClN3O2 — CID 10150875

IUPACN-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCc1cc(Oc2ccc(NC(=O)N3CCc4ccccc4CC3)cn2)ccc1Cl
InChIInChI=1S/C23H22ClN3O2/c1-16-14-20(7-8-21(16)24)29-22-9-6-19(15-25-22)26-23(28)27-12-10-17-4-2-3-5-18(17)11-13-27/h2-9,14-15H,10-13H2,1H3,(H,26,28)
InChIKeyRKUOKQMRGCIRTE-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.47
Rot. Bonds3

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

N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 10150875) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID10150875
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC NameN-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCc1cc(Oc2ccc(NC(=O)N3CCc4ccccc4CC3)cn2)ccc1Cl
InChIInChI=1S/C23H22ClN3O2/c1-16-14-20(7-8-21(16)24)29-22-9-6-19(15-25-22)26-23(28)27-12-10-17-4-2-3-5-18(17)11-13-27/h2-9,14-15H,10-13H2,1H3,(H,26,28)
InChIKeyRKUOKQMRGCIRTE-UHFFFAOYSA-N
XLogP5.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide with MolForge

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Related Compounds

N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide
CID 52628826
N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 10214947
1-[[6-(4-chlorophenoxy)-3-pyridinyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078011
4-cyclopropyl-N-[6-(4-methylphenoxy)-3-pyridinyl]piperazine-1-carboxamide
CID 127348584
[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24771303
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2,2,6-trimethylmorpholine-4-carboxamide
CID 71884973
4-[[3-[(5-chloro-2-pyridinyl)oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)-3-methylpiperidine-1-carboxamide
CID 66885355
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-1-hydroxycyclopropane-1-carboxamide
CID 154846570
N-[6-(4-chlorophenoxy)-3-pyridinyl]-1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 166329520
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55750200
4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide
CID 24967636
N-[6-(4-fluorophenoxy)-3-pyridinyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 55743984

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 10150875) is N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is Cc1cc(Oc2ccc(NC(=O)N3CCc4ccccc4CC3)cn2)ccc1Cl.
What is the InChIKey of N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is RKUOKQMRGCIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-16-14-20(7-8-21(16)24)29-22-9-6-19(15-25-22)26-23(28)27-12-10-17-4-2-3-5-18(17)11-13-27/h2-9,14-15H,10-13H2,1H3,(H,26,28).
What are the key properties of N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 10150875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).