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

C18H15ClF6N2O5 — CID 87336845

IUPAC8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1-c1ccc2c(n1)OCCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13ClN2O.2C2HF3O2/c15-12-4-2-1-3-11(12)13-6-5-10-9-16-7-8-18-14(10)17-13;2*3-2(4,5)1(6)7/h1-6,16H,7-9H2;2*(H,6,7)
InChIKeyQBLDMIPFOWHCPS-UHFFFAOYSA-N
MW488.77 g/mol
LogP4.15
Rot. Bonds1

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

8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336845) has the molecular formula C18H15ClF6N2O5 and a molecular weight of 488.77 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336845
Molecular FormulaC18H15ClF6N2O5
Molecular Weight488.77 g/mol
Exact Mass488.06
IUPAC Name8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1-c1ccc2c(n1)OCCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13ClN2O.2C2HF3O2/c15-12-4-2-1-3-11(12)13-6-5-10-9-16-7-8-18-14(10)17-13;2*3-2(4,5)1(6)7/h1-6,16H,7-9H2;2*(H,6,7)
InChIKeyQBLDMIPFOWHCPS-UHFFFAOYSA-N
XLogP4.15
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.77
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-((R)-(3-chloro-4-fluorophenyl)(5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)-2-oxooxazolidine-5-carboxamide and (S)-N-((S)-(3-chloro-4-fluorophenyl)(5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)-2-oxooxazolidine-5-carboxamide
CID 162520678
8-(4-Fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 24857944
8-[4-(Trifluoromethoxy)phenyl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 24857947
8-[3-(Trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 57697507
8-(3-Chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 57697548
8-[2-(Trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 57697630
[2-[(4-Chlorophenyl)methoxy]-6-(trifluoromethyl)pyridin-3-yl]methanamine
CID 58873631
8-[2-(2-Chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 87336599
8-(4-Methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 87336615
3-(2,3,4,5-Tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenol;2,2,2-trifluoroacetic acid
CID 87336652
8-(3-Chloro-4-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 87336654
8-(3-Bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 87336657

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336845) is 8-(2-chlorophenyl)-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-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Clc1ccccc1-c1ccc2c(n1)OCCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QBLDMIPFOWHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O.2C2HF3O2/c15-12-4-2-1-3-11(12)13-6-5-10-9-16-7-8-18-14(10)17-13;2*3-2(4,5)1(6)7/h1-6,16H,7-9H2;2*(H,6,7).
What are the key properties of 8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 488.77 g/mol, XLogP of 4.15, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).