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

C21H27N3O2 — CID 134807997

IUPACN-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CCN(CC1CCCC1)CC2
InChIInChI=1S/C21H27N3O2/c25-20(22-14-16-6-2-1-3-7-16)21-23-18-10-12-24(13-11-19(18)26-21)15-17-8-4-5-9-17/h1-3,6-7,17H,4-5,8-15H2,(H,22,25)
InChIKeyZAHYFZQEIJDEAQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.20
Rot. Bonds5

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

N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807997) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807997
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CCN(CC1CCCC1)CC2
InChIInChI=1S/C21H27N3O2/c25-20(22-14-16-6-2-1-3-7-16)21-23-18-10-12-24(13-11-19(18)26-21)15-17-8-4-5-9-17/h1-3,6-7,17H,4-5,8-15H2,(H,22,25)
InChIKeyZAHYFZQEIJDEAQ-UHFFFAOYSA-N
XLogP3.20
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807997) is N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1ccccc1)c1nc2c(o1)CCN(CC1CCCC1)CC2.
What is the InChIKey of N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is ZAHYFZQEIJDEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-20(22-14-16-6-2-1-3-7-16)21-23-18-10-12-24(13-11-19(18)26-21)15-17-8-4-5-9-17/h1-3,6-7,17H,4-5,8-15H2,(H,22,25).
What are the key properties of N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).