7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C19H18ClN3O — CID 126466365

IUPAC7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(Cc2cccc3nccnc23)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C19H18ClN3O/c1-13-10-23(12-15-9-16(20)5-6-18(15)24-13)11-14-3-2-4-17-19(14)22-8-7-21-17/h2-9,13H,10-12H2,1H3
InChIKeyZQQGSDFIUVWSAU-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.07
Rot. Bonds2

About 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126466365) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126466365
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(Cc2cccc3nccnc23)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C19H18ClN3O/c1-13-10-23(12-15-9-16(20)5-6-18(15)24-13)11-14-3-2-4-17-19(14)22-8-7-21-17/h2-9,13H,10-12H2,1H3
InChIKeyZQQGSDFIUVWSAU-UHFFFAOYSA-N
XLogP4.07
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 126466365) is 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1CN(Cc2cccc3nccnc23)Cc2cc(Cl)ccc2O1.
What is the InChIKey of 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ZQQGSDFIUVWSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-13-10-23(12-15-9-16(20)5-6-18(15)24-13)11-14-3-2-4-17-19(14)22-8-7-21-17/h2-9,13H,10-12H2,1H3.
What are the key properties of 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 339.83 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126466365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).