9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid

C22H18ClF3N2O3 — CID 67115322

IUPAC9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN=C(c2cnc3ccccc3c2)c2cccc(Cl)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17ClN2O.C2HF3O2/c1-20(2)12-23-18(15-7-5-8-16(21)19(15)24-20)14-10-13-6-3-4-9-17(13)22-11-14;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3;(H,6,7)
InChIKeyAMFDHQCUPOLDLL-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.53
Rot. Bonds1

About 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid

9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid (PubChem CID 67115322) has the molecular formula C22H18ClF3N2O3 and a molecular weight of 450.84 g/mol. Its IUPAC name is 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid
PubChem CID67115322
Molecular FormulaC22H18ClF3N2O3
Molecular Weight450.84 g/mol
Exact Mass450.10
IUPAC Name9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN=C(c2cnc3ccccc3c2)c2cccc(Cl)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17ClN2O.C2HF3O2/c1-20(2)12-23-18(15-7-5-8-16(21)19(15)24-20)14-10-13-6-3-4-9-17(13)22-11-14;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3;(H,6,7)
InChIKeyAMFDHQCUPOLDLL-UHFFFAOYSA-N
XLogP5.53
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid (CID 67115322) is 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid is CC1(C)CN=C(c2cnc3ccccc3c2)c2cccc(Cl)c2O1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is AMFDHQCUPOLDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O.C2HF3O2/c1-20(2)12-23-18(15-7-5-8-16(21)19(15)24-20)14-10-13-6-3-4-9-17(13)22-11-14;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3;(H,6,7).
What are the key properties of 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 450.84 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,2-dimethyl-5-quinolin-3-yl-3H-1,4-benzoxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67115322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).