7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C22H21ClN2O2 — CID 122180270

IUPAC7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C22H21ClN2O2/c1-26-21-12-18(17-5-2-6-20(23)11-17)10-19-15-25(8-9-27-22(19)21)14-16-4-3-7-24-13-16/h2-7,10-13H,8-9,14-15H2,1H3
InChIKeyBMLFWVCUWBTTCC-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.81
Rot. Bonds4

About 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180270) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180270
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C22H21ClN2O2/c1-26-21-12-18(17-5-2-6-20(23)11-17)10-19-15-25(8-9-27-22(19)21)14-16-4-3-7-24-13-16/h2-7,10-13H,8-9,14-15H2,1H3
InChIKeyBMLFWVCUWBTTCC-UHFFFAOYSA-N
XLogP4.81
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180270) is 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BMLFWVCUWBTTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-26-21-12-18(17-5-2-6-20(23)11-17)10-19-15-25(8-9-27-22(19)21)14-16-4-3-7-24-13-16/h2-7,10-13H,8-9,14-15H2,1H3.
What are the key properties of 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 380.88 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).