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

C22H24N4O2 — CID 134808287

IUPAC6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C22H24N4O2/c27-21(24-18-9-4-12-23-16-18)22-25-19-10-14-26(15-11-20(19)28-22)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,12,16H,5,8,10-11,13-15H2,(H,24,27)
InChIKeyHWVYGNHBMSXSEO-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.36
Rot. Bonds6

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

6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134808287) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134808287
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C22H24N4O2/c27-21(24-18-9-4-12-23-16-18)22-25-19-10-14-26(15-11-20(19)28-22)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,12,16H,5,8,10-11,13-15H2,(H,24,27)
InChIKeyHWVYGNHBMSXSEO-UHFFFAOYSA-N
XLogP3.36
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.36
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
N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806889
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-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
N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806556

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134808287) is 6-(3-phenylpropyl)-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-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1cccnc1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2.
What is the InChIKey of 6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is HWVYGNHBMSXSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-21(24-18-9-4-12-23-16-18)22-25-19-10-14-26(15-11-20(19)28-22)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,12,16H,5,8,10-11,13-15H2,(H,24,27).
What are the key properties of 6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134808287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).