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

C24H26FN3O2 — CID 134806889

IUPACN-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C24H26FN3O2/c25-20-10-4-8-19(16-20)17-26-23(29)24-27-21-11-14-28(15-12-22(21)30-24)13-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2,(H,26,29)
InChIKeyGRLZXFSSXFAZMY-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.78
Rot. Bonds7

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

N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806889) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806889
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC NameN-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C24H26FN3O2/c25-20-10-4-8-19(16-20)17-26-23(29)24-27-21-11-14-28(15-12-22(21)30-24)13-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2,(H,26,29)
InChIKeyGRLZXFSSXFAZMY-UHFFFAOYSA-N
XLogP3.78
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806889) is N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(CCCc1ccccc1)CC2.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is GRLZXFSSXFAZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-20-10-4-8-19(16-20)17-26-23(29)24-27-21-11-14-28(15-12-22(21)30-24)13-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2,(H,26,29).
What are the key properties of N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).