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

C21H26FN3O2 — CID 134810849

IUPAC6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(CC1CCCC1)CC2
InChIInChI=1S/C21H26FN3O2/c22-17-7-3-6-16(12-17)13-23-20(26)21-24-18-8-10-25(11-9-19(18)27-21)14-15-4-1-2-5-15/h3,6-7,12,15H,1-2,4-5,8-11,13-14H2,(H,23,26)
InChIKeyCBAQCAOKOHLVND-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.33
Rot. Bonds5

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

6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134810849) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134810849
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(CC1CCCC1)CC2
InChIInChI=1S/C21H26FN3O2/c22-17-7-3-6-16(12-17)13-23-20(26)21-24-18-8-10-25(11-9-19(18)27-21)14-15-4-1-2-5-15/h3,6-7,12,15H,1-2,4-5,8-11,13-14H2,(H,23,26)
InChIKeyCBAQCAOKOHLVND-UHFFFAOYSA-N
XLogP3.33
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134810849) is 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(CC1CCCC1)CC2.
What is the InChIKey of 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is CBAQCAOKOHLVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-17-7-3-6-16(12-17)13-23-20(26)21-24-18-8-10-25(11-9-19(18)27-21)14-15-4-1-2-5-15/h3,6-7,12,15H,1-2,4-5,8-11,13-14H2,(H,23,26).
What are the key properties of 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134810849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).