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

C23H26N4O2 — CID 134806551

IUPAC6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccncc1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C23H26N4O2/c28-22(25-17-19-8-12-24-13-9-19)23-26-20-10-15-27(16-11-21(20)29-23)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,12-13H,4,7,10-11,14-17H2,(H,25,28)
InChIKeyLKIQSOIDYCGKAH-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.03
Rot. Bonds7

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

6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806551) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806551
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccncc1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C23H26N4O2/c28-22(25-17-19-8-12-24-13-9-19)23-26-20-10-15-27(16-11-21(20)29-23)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,12-13H,4,7,10-11,14-17H2,(H,25,28)
InChIKeyLKIQSOIDYCGKAH-UHFFFAOYSA-N
XLogP3.03
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806551) is 6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-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-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1ccncc1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2.
What is the InChIKey of 6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is LKIQSOIDYCGKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-22(25-17-19-8-12-24-13-9-19)23-26-20-10-15-27(16-11-21(20)29-23)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,12-13H,4,7,10-11,14-17H2,(H,25,28).
What are the key properties of 6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.03, 7 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-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).