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

C20H17ClF2N2O2 — CID 42216707

IUPAC7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1oc(-c2cc(F)ccc2F)nc1CN1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C20H17ClF2N2O2/c1-12-18(24-20(27-12)16-9-15(22)3-4-17(16)23)11-25-6-7-26-19-5-2-14(21)8-13(19)10-25/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyTUHLRMNBGXVTHN-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.98
Rot. Bonds3

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

7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42216707) has the molecular formula C20H17ClF2N2O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is 7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42216707
Molecular FormulaC20H17ClF2N2O2
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1oc(-c2cc(F)ccc2F)nc1CN1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C20H17ClF2N2O2/c1-12-18(24-20(27-12)16-9-15(22)3-4-17(16)23)11-25-6-7-26-19-5-2-14(21)8-13(19)10-25/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyTUHLRMNBGXVTHN-UHFFFAOYSA-N
XLogP4.98
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42191614
7-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 91798133
2-[4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 30733251
1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine
CID 120848726
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
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878
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
N-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26393221
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
6-chloro-3-ethyl-2,4-dihydro-1,3-benzoxazine
CID 134384301
(2S,6R)-4-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2,6-dimethylmorpholine
CID 29258727
[1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42305853

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42216707) is 7-chloro-4-[[2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1oc(-c2cc(F)ccc2F)nc1CN1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is TUHLRMNBGXVTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2/c1-12-18(24-20(27-12)16-9-15(22)3-4-17(16)23)11-25-6-7-26-19-5-2-14(21)8-13(19)10-25/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of 7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 390.82 g/mol, XLogP of 4.98, 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-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42216707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).