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

C25H22F6N2O6 — CID 87336698

IUPAC8-(3-phenylmethoxyphenyl)-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(COc2cccc(-c3ccc4c(n3)OCCNC4)c2)cc1
InChIInChI=1S/C21H20N2O2.2C2HF3O2/c1-2-5-16(6-3-1)15-25-19-8-4-7-17(13-19)20-10-9-18-14-22-11-12-24-21(18)23-20;2*3-2(4,5)1(6)7/h1-10,13,22H,11-12,14-15H2;2*(H,6,7)
InChIKeyDNSXDQDTBMJLRJ-UHFFFAOYSA-N
MW560.45 g/mol
LogP5.08
Rot. Bonds4

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

8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336698) has the molecular formula C25H22F6N2O6 and a molecular weight of 560.45 g/mol. Its IUPAC name is 8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336698
Molecular FormulaC25H22F6N2O6
Molecular Weight560.45 g/mol
Exact Mass560.14
IUPAC Name8-(3-phenylmethoxyphenyl)-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(COc2cccc(-c3ccc4c(n3)OCCNC4)c2)cc1
InChIInChI=1S/C21H20N2O2.2C2HF3O2/c1-2-5-16(6-3-1)15-25-19-8-4-7-17(13-19)20-10-9-18-14-22-11-12-24-21(18)23-20;2*3-2(4,5)1(6)7/h1-10,13,22H,11-12,14-15H2;2*(H,6,7)
InChIKeyDNSXDQDTBMJLRJ-UHFFFAOYSA-N
XLogP5.08
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336698) is 8-(3-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-phenylmethoxyphenyl)-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(COc2cccc(-c3ccc4c(n3)OCCNC4)c2)cc1.
What is the InChIKey of 8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DNSXDQDTBMJLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.2C2HF3O2/c1-2-5-16(6-3-1)15-25-19-8-4-7-17(13-19)20-10-9-18-14-22-11-12-24-21(18)23-20;2*3-2(4,5)1(6)7/h1-10,13,22H,11-12,14-15H2;2*(H,6,7).
What are the key properties of 8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenylmethoxyphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).