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

C20H20N4O2 — CID 134808600

IUPACN-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1cccnc1)CC2
InChIInChI=1S/C20H20N4O2/c25-19(22-16-6-2-1-3-7-16)20-23-17-8-11-24(12-9-18(17)26-20)14-15-5-4-10-21-13-15/h1-7,10,13H,8-9,11-12,14H2,(H,22,25)
InChIKeyUFOGVYBGYVXIKV-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.92
Rot. Bonds4

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

N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134808600) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134808600
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1cccnc1)CC2
InChIInChI=1S/C20H20N4O2/c25-19(22-16-6-2-1-3-7-16)20-23-17-8-11-24(12-9-18(17)26-20)14-15-5-4-10-21-13-15/h1-7,10,13H,8-9,11-12,14H2,(H,22,25)
InChIKeyUFOGVYBGYVXIKV-UHFFFAOYSA-N
XLogP2.92
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134808600) is N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1cccnc1)CC2.
What is the InChIKey of N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is UFOGVYBGYVXIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19(22-16-6-2-1-3-7-16)20-23-17-8-11-24(12-9-18(17)26-20)14-15-5-4-10-21-13-15/h1-7,10,13H,8-9,11-12,14H2,(H,22,25).
What are the key properties of N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134808600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).