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

C20H18ClFN2O2 — CID 42191614

IUPAC7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1oc(-c2ccccc2F)nc1CN1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C20H18ClFN2O2/c1-13-18(23-20(26-13)16-4-2-3-5-17(16)22)12-24-8-9-25-19-7-6-15(21)10-14(19)11-24/h2-7,10H,8-9,11-12H2,1H3
InChIKeyXBSZQJSMRLMVOW-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.84
Rot. Bonds3

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

7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42191614) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42191614
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1oc(-c2ccccc2F)nc1CN1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C20H18ClFN2O2/c1-13-18(23-20(26-13)16-4-2-3-5-17(16)22)12-24-8-9-25-19-7-6-15(21)10-14(19)11-24/h2-7,10H,8-9,11-12H2,1H3
InChIKeyXBSZQJSMRLMVOW-UHFFFAOYSA-N
XLogP4.84
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42216707
7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 91798133
7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
CID 4681858
7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 171386237
12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene
CID 10554394
7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 131906861
4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-phenylpiperazin-2-one
CID 25374674
4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-[2-(2-methoxyethyl)tetrazol-5-yl]morpholine
CID 155911936
3-chloro-N-[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110641258
1-[[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methylpiperidin-3-ol
CID 56866509
(2R)-2-ethyl-4-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholine
CID 95550186
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42191614) is 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1oc(-c2ccccc2F)nc1CN1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is XBSZQJSMRLMVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-13-18(23-20(26-13)16-4-2-3-5-17(16)22)12-24-8-9-25-19-7-6-15(21)10-14(19)11-24/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 372.83 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42191614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).