5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine

C17H14ClNO — CID 143446529

IUPAC5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine
SMILESCC1=C(C)Oc2ccccc2C(c2cccc(Cl)c2)=N1
InChIInChI=1S/C17H14ClNO/c1-11-12(2)20-16-9-4-3-8-15(16)17(19-11)13-6-5-7-14(18)10-13/h3-10H,1-2H3
InChIKeyUDHQDGCMZDHJDE-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.82
Rot. Bonds1

About 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine

5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine (PubChem CID 143446529) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine
PubChem CID143446529
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine
SMILESCC1=C(C)Oc2ccccc2C(c2cccc(Cl)c2)=N1
InChIInChI=1S/C17H14ClNO/c1-11-12(2)20-16-9-4-3-8-15(16)17(19-11)13-6-5-7-14(18)10-13/h3-10H,1-2H3
InChIKeyUDHQDGCMZDHJDE-UHFFFAOYSA-N
XLogP4.82
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine?
The IUPAC name of 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine (CID 143446529) is 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine.
What is the SMILES notation for 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine?
The canonical SMILES for 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine is CC1=C(C)Oc2ccccc2C(c2cccc(Cl)c2)=N1.
What is the InChIKey of 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine?
The InChIKey is UDHQDGCMZDHJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-11-12(2)20-16-9-4-3-8-15(16)17(19-11)13-6-5-7-14(18)10-13/h3-10H,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine?
5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine has a molecular weight of 283.76 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine is sourced from PubChem (CID 143446529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).