5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

C21H21ClFN3O — CID 91445234

IUPAC5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCC1=C(c2nc3c(o2)CCCN(c2cc(F)cc(Cl)c2)C3)N=CC=CC1C
InChIInChI=1S/C21H21ClFN3O/c1-13-5-3-7-24-20(14(13)2)21-25-18-12-26(8-4-6-19(18)27-21)17-10-15(22)9-16(23)11-17/h3,5,7,9-11,13H,4,6,8,12H2,1-2H3
InChIKeyOCMXWGUFQKUTAK-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.43
Rot. Bonds2

About 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 91445234) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
PubChem CID91445234
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCC1=C(c2nc3c(o2)CCCN(c2cc(F)cc(Cl)c2)C3)N=CC=CC1C
InChIInChI=1S/C21H21ClFN3O/c1-13-5-3-7-24-20(14(13)2)21-25-18-12-26(8-4-6-19(18)27-21)17-10-15(22)9-16(23)11-17/h3,5,7,9-11,13H,4,6,8,12H2,1-2H3
InChIKeyOCMXWGUFQKUTAK-UHFFFAOYSA-N
XLogP5.43
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 91445234) is 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is CC1=C(c2nc3c(o2)CCCN(c2cc(F)cc(Cl)c2)C3)N=CC=CC1C.
What is the InChIKey of 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is OCMXWGUFQKUTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-13-5-3-7-24-20(14(13)2)21-25-18-12-26(8-4-6-19(18)27-21)17-10-15(22)9-16(23)11-17/h3,5,7,9-11,13H,4,6,8,12H2,1-2H3.
What are the key properties of 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 385.87 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenyl)-2-(3,4-dimethyl-4H-azepin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 91445234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).