N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide

C18H20FN3O — CID 69263023

IUPACN-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide
SMILESCC1(C)CCCNc2cc(NC(=O)c3cccnc3F)ccc21
InChIInChI=1S/C18H20FN3O/c1-18(2)8-4-10-20-15-11-12(6-7-14(15)18)22-17(23)13-5-3-9-21-16(13)19/h3,5-7,9,11,20H,4,8,10H2,1-2H3,(H,22,23)
InChIKeyXRFXITRBBUAPOR-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.96
Rot. Bonds2

About N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide

N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide (PubChem CID 69263023) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide
PubChem CID69263023
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC NameN-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide
SMILESCC1(C)CCCNc2cc(NC(=O)c3cccnc3F)ccc21
InChIInChI=1S/C18H20FN3O/c1-18(2)8-4-10-20-15-11-12(6-7-14(15)18)22-17(23)13-5-3-9-21-16(13)19/h3,5-7,9,11,20H,4,8,10H2,1-2H3,(H,22,23)
InChIKeyXRFXITRBBUAPOR-UHFFFAOYSA-N
XLogP3.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 58942005
N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498856
N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 44525563
N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(isoquinolin-6-ylamino)pyridine-3-carboxamide
CID 11682965
N-(3-acetamido-4-fluorophenyl)-2-fluoropyridine-3-carboxamide
CID 107358587
N-(4-bromo-3-methylphenyl)-2-fluoropyridine-3-carboxamide
CID 107358538
2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)benzamide
CID 10364610
N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498997
2-fluoro-N-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 107358891
2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 87832771
2-methyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 63930393
2-fluoro-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 155781281

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide?
The IUPAC name of N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide (CID 69263023) is N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide?
The canonical SMILES for N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide is CC1(C)CCCNc2cc(NC(=O)c3cccnc3F)ccc21.
What is the InChIKey of N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide?
The InChIKey is XRFXITRBBUAPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-18(2)8-4-10-20-15-11-12(6-7-14(15)18)22-17(23)13-5-3-9-21-16(13)19/h3,5-7,9,11,20H,4,8,10H2,1-2H3,(H,22,23).
What are the key properties of N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide?
N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-8-yl)-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 69263023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).