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

C22H18F6N2O5 — CID 87336838

IUPAC8-naphthalen-1-yl-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.c1ccc2c(-c3ccc4c(n3)OCCNC4)cccc2c1
InChIInChI=1S/C18H16N2O.2C2HF3O2/c1-2-6-15-13(4-1)5-3-7-16(15)17-9-8-14-12-19-10-11-21-18(14)20-17;2*3-2(4,5)1(6)7/h1-9,19H,10-12H2;2*(H,6,7)
InChIKeySMKGTLPKKMVIMB-UHFFFAOYSA-N
MW504.38 g/mol
LogP4.65
Rot. Bonds1

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

8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336838) has the molecular formula C22H18F6N2O5 and a molecular weight of 504.38 g/mol. Its IUPAC name is 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336838
Molecular FormulaC22H18F6N2O5
Molecular Weight504.38 g/mol
Exact Mass504.11
IUPAC Name8-naphthalen-1-yl-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.c1ccc2c(-c3ccc4c(n3)OCCNC4)cccc2c1
InChIInChI=1S/C18H16N2O.2C2HF3O2/c1-2-6-15-13(4-1)5-3-7-16(15)17-9-8-14-12-19-10-11-21-18(14)20-17;2*3-2(4,5)1(6)7/h1-9,19H,10-12H2;2*(H,6,7)
InChIKeySMKGTLPKKMVIMB-UHFFFAOYSA-N
XLogP4.65
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336838) is 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-naphthalen-1-yl-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.c1ccc2c(-c3ccc4c(n3)OCCNC4)cccc2c1.
What is the InChIKey of 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SMKGTLPKKMVIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.2C2HF3O2/c1-2-6-15-13(4-1)5-3-7-16(15)17-9-8-14-12-19-10-11-21-18(14)20-17;2*3-2(4,5)1(6)7/h1-9,19H,10-12H2;2*(H,6,7).
What are the key properties of 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.38 g/mol, XLogP of 4.65, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-naphthalen-1-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).