N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide

C22H20F2N2O — CID 67162735

IUPACN-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(NCc1ccc2c(c1)CCN(C1=CC=C1)CC2)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O/c23-20-7-6-18(13-21(20)24)22(27)25-14-15-4-5-16-8-10-26(19-2-1-3-19)11-9-17(16)12-15/h1-7,12-13H,8-11,14H2,(H,25,27)
InChIKeyCFHKPTRRKPHJSM-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.75
Rot. Bonds4

About N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide

N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide (PubChem CID 67162735) has the molecular formula C22H20F2N2O and a molecular weight of 366.41 g/mol. Its IUPAC name is N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide
PubChem CID67162735
Molecular FormulaC22H20F2N2O
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC NameN-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(NCc1ccc2c(c1)CCN(C1=CC=C1)CC2)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O/c23-20-7-6-18(13-21(20)24)22(27)25-14-15-4-5-16-8-10-26(19-2-1-3-19)11-9-17(16)12-15/h1-7,12-13H,8-11,14H2,(H,25,27)
InChIKeyCFHKPTRRKPHJSM-UHFFFAOYSA-N
XLogP3.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide with MolForge

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Related Compounds

methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate
CID 67160419
N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 67161587
3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161003
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzamide
CID 110787075
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
N-benzyl-3,4-difluorobenzamide
CID 1294460
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
3,4-difluoro-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide
CID 3428305
N-[[3-(chloromethyl)phenyl]methyl]-3,4-difluorobenzamide
CID 114302295
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide
CID 58277842
3,4-difluoro-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 110784508

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide (CID 67162735) is N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide is O=C(NCc1ccc2c(c1)CCN(C1=CC=C1)CC2)c1ccc(F)c(F)c1.
What is the InChIKey of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is CFHKPTRRKPHJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O/c23-20-7-6-18(13-21(20)24)22(27)25-14-15-4-5-16-8-10-26(19-2-1-3-19)11-9-17(16)12-15/h1-7,12-13H,8-11,14H2,(H,25,27).
What are the key properties of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide?
N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 366.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 67162735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).