(5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

C16H11ClF3N3O2 — CID 70225559

IUPAC(5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=C[C@@](OCc2ccccn2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H11ClF3N3O2/c17-10-4-5-13-12(7-10)15(16(18,19)20,9-22-14(24)23-13)25-8-11-3-1-2-6-21-11/h1-7,9H,8H2,(H,23,24)/t15-/m0/s1
InChIKeyYUTABCKBGUOWJF-HNNXBMFYSA-N
MW369.73 g/mol
LogP4.33
Rot. Bonds3

About (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

(5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 70225559) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID70225559
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name(5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=C[C@@](OCc2ccccn2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H11ClF3N3O2/c17-10-4-5-13-12(7-10)15(16(18,19)20,9-22-14(24)23-13)25-8-11-3-1-2-6-21-11/h1-7,9H,8H2,(H,23,24)/t15-/m0/s1
InChIKeyYUTABCKBGUOWJF-HNNXBMFYSA-N
XLogP4.33
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 70225559) is (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is O=C1N=C[C@@](OCc2ccccn2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is YUTABCKBGUOWJF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c17-10-4-5-13-12(7-10)15(16(18,19)20,9-22-14(24)23-13)25-8-11-3-1-2-6-21-11/h1-7,9H,8H2,(H,23,24)/t15-/m0/s1.
What are the key properties of (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
(5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one has a molecular weight of 369.73 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70225559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).