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

C21H23N3O2 — CID 67161587

IUPACN-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc3c(c2)CCN(C2=CC=C2)CC3)c(C)o1
InChIInChI=1S/C21H23N3O2/c1-14-20(23-15(2)26-14)21(25)22-13-16-6-7-17-8-10-24(19-4-3-5-19)11-9-18(17)12-16/h3-7,12H,8-11,13H2,1-2H3,(H,22,25)
InChIKeyCQQWRHVACGZQPO-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.08
Rot. Bonds4

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

N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (PubChem CID 67161587) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
PubChem CID67161587
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc3c(c2)CCN(C2=CC=C2)CC3)c(C)o1
InChIInChI=1S/C21H23N3O2/c1-14-20(23-15(2)26-14)21(25)22-13-16-6-7-17-8-10-24(19-4-3-5-19)11-9-18(17)12-16/h3-7,12H,8-11,13H2,1-2H3,(H,22,25)
InChIKeyCQQWRHVACGZQPO-UHFFFAOYSA-N
XLogP3.08
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide
CID 67162735
methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate
CID 67160419
3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161003
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 122563750
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylimidazo[1,5-a]pyrimidine-8-carboxamide
CID 155147854
5-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-methylfuran-2-carboxamide
CID 55779404
2-cyclobutyl-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 53195349
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71895516
N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110779703
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(ethylamino)acetamide
CID 115157865
5-methyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 39003298
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (CID 67161587) is N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)NCc2ccc3c(c2)CCN(C2=CC=C2)CC3)c(C)o1.
What is the InChIKey of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The InChIKey is CQQWRHVACGZQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-20(23-15(2)26-14)21(25)22-13-16-6-7-17-8-10-24(19-4-3-5-19)11-9-18(17)12-16/h3-7,12H,8-11,13H2,1-2H3,(H,22,25).
What are the key properties of N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2,5-dimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 67161587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).