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

C18H14ClF7N2O5 — CID 87336654

IUPAC8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(-c2ccc3c(n2)OCCNC3)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12ClFN2O.2C2HF3O2/c15-11-7-9(1-3-12(11)16)13-4-2-10-8-17-5-6-19-14(10)18-13;2*3-2(4,5)1(6)7/h1-4,7,17H,5-6,8H2;2*(H,6,7)
InChIKeyARULYUFJEWDJMS-UHFFFAOYSA-N
MW506.76 g/mol
LogP4.29
Rot. Bonds1

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

8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336654) has the molecular formula C18H14ClF7N2O5 and a molecular weight of 506.76 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336654
Molecular FormulaC18H14ClF7N2O5
Molecular Weight506.76 g/mol
Exact Mass506.05
IUPAC Name8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(-c2ccc3c(n2)OCCNC3)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12ClFN2O.2C2HF3O2/c15-11-7-9(1-3-12(11)16)13-4-2-10-8-17-5-6-19-14(10)18-13;2*3-2(4,5)1(6)7/h1-4,7,17H,5-6,8H2;2*(H,6,7)
InChIKeyARULYUFJEWDJMS-UHFFFAOYSA-N
XLogP4.29
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.76
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336654) is 8-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(-c2ccc3c(n2)OCCNC3)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ARULYUFJEWDJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O.2C2HF3O2/c15-11-7-9(1-3-12(11)16)13-4-2-10-8-17-5-6-19-14(10)18-13;2*3-2(4,5)1(6)7/h1-4,7,17H,5-6,8H2;2*(H,6,7).
What are the key properties of 8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.76 g/mol, XLogP of 4.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).