7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one

C16H13ClF3N3O2 — CID 59947992

IUPAC7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NCC(OCc2ccccn2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H13ClF3N3O2/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/h1-7H,8-9H2,(H2,22,23,24)
InChIKeyTXUSNAHDNZZFDJ-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.84
Rot. Bonds3

About 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one

7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 59947992) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID59947992
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NCC(OCc2ccccn2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H13ClF3N3O2/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/h1-7H,8-9H2,(H2,22,23,24)
InChIKeyTXUSNAHDNZZFDJ-UHFFFAOYSA-N
XLogP3.84
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one (CID 59947992) is 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one is O=C1NCC(OCc2ccccn2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is TXUSNAHDNZZFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/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/h1-7H,8-9H2,(H2,22,23,24).
What are the key properties of 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 371.75 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 59947992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).