7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C26H22F3N3O2 — CID 11351772

IUPAC7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(OCC5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C26H22F3N3O2/c1-15-9-18(7-8-30-15)17-3-2-4-19(10-17)21-13-25(33)32-22-11-20(26(27,28)29)24(12-23(22)31-21)34-14-16-5-6-16/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,32,33)
InChIKeyBAXARIOGPJRTLH-UHFFFAOYSA-N
MW465.48 g/mol
LogP6.33
Rot. Bonds5

About 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11351772) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11351772
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4cc(OCC5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIInChI=1S/C26H22F3N3O2/c1-15-9-18(7-8-30-15)17-3-2-4-19(10-17)21-13-25(33)32-22-11-20(26(27,28)29)24(12-23(22)31-21)34-14-16-5-6-16/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,32,33)
InChIKeyBAXARIOGPJRTLH-UHFFFAOYSA-N
XLogP6.33
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11351772) is 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc(-c2cccc(C3=Nc4cc(OCC5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.
What is the InChIKey of 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is BAXARIOGPJRTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-15-9-18(7-8-30-15)17-3-2-4-19(10-17)21-13-25(33)32-22-11-20(26(27,28)29)24(12-23(22)31-21)34-14-16-5-6-16/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,32,33).
What are the key properties of 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 465.48 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11351772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).