7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C13H14ClN3O2 — CID 91798133

IUPAC7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nnc(CN2CCOc3ccc(Cl)cc3C2)o1
InChIInChI=1S/C13H14ClN3O2/c1-9-15-16-13(19-9)8-17-4-5-18-12-3-2-11(14)6-10(12)7-17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyAIQOCFBOFIQSEF-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.43
Rot. Bonds2

About 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 91798133) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID91798133
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nnc(CN2CCOc3ccc(Cl)cc3C2)o1
InChIInChI=1S/C13H14ClN3O2/c1-9-15-16-13(19-9)8-17-4-5-18-12-3-2-11(14)6-10(12)7-17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyAIQOCFBOFIQSEF-UHFFFAOYSA-N
XLogP2.43
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

3-(4-chlorophenoxy)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 51086927
(5S)-9-chloro-N-cyclopropyl-7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 125529473
(3S)-4-[(2-chloro-6-ethoxyphenyl)methyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine
CID 125536093
6-fluoro-4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 136575405
[(2-Methoxyphenyl)methyl](methyl){[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}amine
CID 171324136
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 45169885
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 9136681
[5-Chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methanamine
CID 60879445
N-[[5-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 60880891
N-[[5-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60880894
N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 60881077
N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60881079

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 91798133) is 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nnc(CN2CCOc3ccc(Cl)cc3C2)o1.
What is the InChIKey of 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is AIQOCFBOFIQSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9-15-16-13(19-9)8-17-4-5-18-12-3-2-11(14)6-10(12)7-17/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 279.73 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 91798133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).