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

C24H20F6N2O5 — CID 87336727

IUPAC8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2cccc(-c3ccc4c(n3)OCCNC4)c2)cc1
InChIInChI=1S/C20H18N2O.2C2HF3O2/c1-2-5-15(6-3-1)16-7-4-8-17(13-16)19-10-9-18-14-21-11-12-23-20(18)22-19;2*3-2(4,5)1(6)7/h1-10,13,21H,11-12,14H2;2*(H,6,7)
InChIKeyUWWIFDDLASYUMS-UHFFFAOYSA-N
MW530.42 g/mol
LogP5.16
Rot. Bonds2

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

8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336727) has the molecular formula C24H20F6N2O5 and a molecular weight of 530.42 g/mol. Its IUPAC name is 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336727
Molecular FormulaC24H20F6N2O5
Molecular Weight530.42 g/mol
Exact Mass530.13
IUPAC Name8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2cccc(-c3ccc4c(n3)OCCNC4)c2)cc1
InChIInChI=1S/C20H18N2O.2C2HF3O2/c1-2-5-15(6-3-1)16-7-4-8-17(13-16)19-10-9-18-14-21-11-12-23-20(18)22-19;2*3-2(4,5)1(6)7/h1-10,13,21H,11-12,14H2;2*(H,6,7)
InChIKeyUWWIFDDLASYUMS-UHFFFAOYSA-N
XLogP5.16
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336727) is 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2cccc(-c3ccc4c(n3)OCCNC4)c2)cc1.
What is the InChIKey of 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UWWIFDDLASYUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O.2C2HF3O2/c1-2-5-15(6-3-1)16-7-4-8-17(13-16)19-10-9-18-14-21-11-12-23-20(18)22-19;2*3-2(4,5)1(6)7/h1-10,13,21H,11-12,14H2;2*(H,6,7).
What are the key properties of 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.42 g/mol, XLogP of 5.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).