3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H23F2N7O2 — CID 134461399

IUPAC3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccnc2N2CCCC(F)(F)C2)o1
InChIInChI=1S/C27H23F2N7O2/c28-27(29)13-7-15-36(16-27)23-19(11-6-14-30-23)25-34-35-26(38-25)33-22-24(37)31-20-12-5-4-10-18(20)21(32-22)17-8-2-1-3-9-17/h1-6,8-12,14,22H,7,13,15-16H2,(H,31,37)(H,33,35)
InChIKeyDILXJKMCLLUZFL-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.59
Rot. Bonds5

About 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461399) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461399
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccnc2N2CCCC(F)(F)C2)o1
InChIInChI=1S/C27H23F2N7O2/c28-27(29)13-7-15-36(16-27)23-19(11-6-14-30-23)25-34-35-26(38-25)33-22-24(37)31-20-12-5-4-10-18(20)21(32-22)17-8-2-1-3-9-17/h1-6,8-12,14,22H,7,13,15-16H2,(H,31,37)(H,33,35)
InChIKeyDILXJKMCLLUZFL-UHFFFAOYSA-N
XLogP4.59
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461399) is 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccnc2N2CCCC(F)(F)C2)o1.
What is the InChIKey of 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is DILXJKMCLLUZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c28-27(29)13-7-15-36(16-27)23-19(11-6-14-30-23)25-34-35-26(38-25)33-22-24(37)31-20-12-5-4-10-18(20)21(32-22)17-8-2-1-3-9-17/h1-6,8-12,14,22H,7,13,15-16H2,(H,31,37)(H,33,35).
What are the key properties of 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 515.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(3,3-difluoropiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).