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

C22H21ClFN3O2 — CID 134805198

IUPAC6-[(3-chlorophenyl)methyl]-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(Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C22H21ClFN3O2/c23-17-5-1-4-16(11-17)14-27-9-7-19-20(8-10-27)29-22(26-19)21(28)25-13-15-3-2-6-18(24)12-15/h1-6,11-12H,7-10,13-14H2,(H,25,28)
InChIKeyHTRAQJCVQOTPCG-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.00
Rot. Bonds5

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

6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134805198) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134805198
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name6-[(3-chlorophenyl)methyl]-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(Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C22H21ClFN3O2/c23-17-5-1-4-16(11-17)14-27-9-7-19-20(8-10-27)29-22(26-19)21(28)25-13-15-3-2-6-18(24)12-15/h1-6,11-12H,7-10,13-14H2,(H,25,28)
InChIKeyHTRAQJCVQOTPCG-UHFFFAOYSA-N
XLogP4.00
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134805198) is 6-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-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(Cc1cccc(Cl)c1)CC2.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is HTRAQJCVQOTPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c23-17-5-1-4-16(11-17)14-27-9-7-19-20(8-10-27)29-22(26-19)21(28)25-13-15-3-2-6-18(24)12-15/h1-6,11-12H,7-10,13-14H2,(H,25,28).
What are the key properties of 6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 413.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134805198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).