8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C20H20F6N2O5 — CID 87337020

IUPAC8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(-c2ccc3c(n2)OCCNC3)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O.2C2HF3O2/c1-11-3-5-14(12(2)9-11)15-6-4-13-10-17-7-8-19-16(13)18-15;2*3-2(4,5)1(6)7/h3-6,9,17H,7-8,10H2,1-2H3;2*(H,6,7)
InChIKeyCSDVIVJAIZSYKB-UHFFFAOYSA-N
MW482.38 g/mol
LogP4.11
Rot. Bonds1

About 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87337020) has the molecular formula C20H20F6N2O5 and a molecular weight of 482.38 g/mol. Its IUPAC name is 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87337020
Molecular FormulaC20H20F6N2O5
Molecular Weight482.38 g/mol
Exact Mass482.13
IUPAC Name8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(-c2ccc3c(n2)OCCNC3)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O.2C2HF3O2/c1-11-3-5-14(12(2)9-11)15-6-4-13-10-17-7-8-19-16(13)18-15;2*3-2(4,5)1(6)7/h3-6,9,17H,7-8,10H2,1-2H3;2*(H,6,7)
InChIKeyCSDVIVJAIZSYKB-UHFFFAOYSA-N
XLogP4.11
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87337020) is 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(-c2ccc3c(n2)OCCNC3)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CSDVIVJAIZSYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.2C2HF3O2/c1-11-3-5-14(12(2)9-11)15-6-4-13-10-17-7-8-19-16(13)18-15;2*3-2(4,5)1(6)7/h3-6,9,17H,7-8,10H2,1-2H3;2*(H,6,7).
What are the key properties of 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 482.38 g/mol, XLogP of 4.11, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87337020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).