5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid

C15H17ClF3N3O3 — CID 175674559

IUPAC5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCNCCN1c1nc2cc(Cl)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClN3O.C2HF3O2/c1-9-4-5-15-6-7-17(9)13-16-11-8-10(14)2-3-12(11)18-13;3-2(4,5)1(6)7/h2-3,8-9,15H,4-7H2,1H3;(H,6,7)/t9-;/m1./s1
InChIKeyRDIHKHXCQBSRBN-SBSPUUFOSA-N
MW379.77 g/mol
LogP3.30
Rot. Bonds1

About 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid

5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid (PubChem CID 175674559) has the molecular formula C15H17ClF3N3O3 and a molecular weight of 379.77 g/mol. Its IUPAC name is 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
PubChem CID175674559
Molecular FormulaC15H17ClF3N3O3
Molecular Weight379.77 g/mol
Exact Mass379.09
IUPAC Name5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCNCCN1c1nc2cc(Cl)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClN3O.C2HF3O2/c1-9-4-5-15-6-7-17(9)13-16-11-8-10(14)2-3-12(11)18-13;3-2(4,5)1(6)7/h2-3,8-9,15H,4-7H2,1H3;(H,6,7)/t9-;/m1./s1
InChIKeyRDIHKHXCQBSRBN-SBSPUUFOSA-N
XLogP3.30
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid (CID 175674559) is 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid is C[C@@H]1CCNCCN1c1nc2cc(Cl)ccc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The InChIKey is RDIHKHXCQBSRBN-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H16ClN3O.C2HF3O2/c1-9-4-5-15-6-7-17(9)13-16-11-8-10(14)2-3-12(11)18-13;3-2(4,5)1(6)7/h2-3,8-9,15H,4-7H2,1H3;(H,6,7)/t9-;/m1./s1.
What are the key properties of 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid has a molecular weight of 379.77 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(7R)-7-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175674559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).