6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C21H22N4O2 — CID 134807200

IUPAC6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccc(CN2CCc3nc(C(=O)Nc4cccnc4)oc3CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-15-4-6-16(7-5-15)14-25-11-8-18-19(9-12-25)27-21(24-18)20(26)23-17-3-2-10-22-13-17/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,23,26)
InChIKeyANYMVTLADNNJBH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.23
Rot. Bonds4

About 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807200) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807200
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccc(CN2CCc3nc(C(=O)Nc4cccnc4)oc3CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-15-4-6-16(7-5-15)14-25-11-8-18-19(9-12-25)27-21(24-18)20(26)23-17-3-2-10-22-13-17/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,23,26)
InChIKeyANYMVTLADNNJBH-UHFFFAOYSA-N
XLogP3.23
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805179
6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808620
6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134809299
6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806205
6-benzyl-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806525
6-[(2-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808281
6-[(2,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808623
6-[(4-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808950
6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134809296
6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805899
6-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805543
6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808613

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807200) is 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1ccc(CN2CCc3nc(C(=O)Nc4cccnc4)oc3CC2)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is ANYMVTLADNNJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-4-6-16(7-5-15)14-25-11-8-18-19(9-12-25)27-21(24-18)20(26)23-17-3-2-10-22-13-17/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,23,26).
What are the key properties of 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).