N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide

C21H24FN3O — CID 58277842

IUPACN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCN(C1CCC1)CC2)c1ccnc(F)c1
InChIInChI=1S/C21H24FN3O/c22-20-13-18(6-9-23-20)21(26)24-14-15-4-5-16-7-10-25(19-2-1-3-19)11-8-17(16)12-15/h4-6,9,12-13,19H,1-3,7-8,10-11,14H2,(H,24,26)
InChIKeyBGZNRYNCLYRTKF-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.10
Rot. Bonds4

About N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide (PubChem CID 58277842) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide
PubChem CID58277842
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC NameN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCN(C1CCC1)CC2)c1ccnc(F)c1
InChIInChI=1S/C21H24FN3O/c22-20-13-18(6-9-23-20)21(26)24-14-15-4-5-16-7-10-25(19-2-1-3-19)11-8-17(16)12-15/h4-6,9,12-13,19H,1-3,7-8,10-11,14H2,(H,24,26)
InChIKeyBGZNRYNCLYRTKF-UHFFFAOYSA-N
XLogP3.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]pyridine-3-carboxamide
CID 58278026
3-cyclobutyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161977
3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161575
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide
CID 53302446
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide
CID 53304164
3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 58277851
N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110779703
N-butyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67547921
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluoropyridine-4-carboxamide
CID 62537287
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide
CID 53302552
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 11538325
2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(2-methylpyrazol-3-yl)acetamide
CID 46834793

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide (CID 58277842) is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide is O=C(NCc1ccc2c(c1)CCN(C1CCC1)CC2)c1ccnc(F)c1.
What is the InChIKey of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide?
The InChIKey is BGZNRYNCLYRTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-20-13-18(6-9-23-20)21(26)24-14-15-4-5-16-7-10-25(19-2-1-3-19)11-8-17(16)12-15/h4-6,9,12-13,19H,1-3,7-8,10-11,14H2,(H,24,26).
What are the key properties of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide?
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 58277842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).