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

C27H25N7O3 — CID 167159189

IUPAC3-[[5-[2-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1CN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CCO1
InChIInChI=1S/C27H25N7O3/c1-17-16-34(14-15-36-17)24-20(11-7-13-28-24)26-32-33-27(37-26)31-23-25(35)29-21-12-6-5-10-19(21)22(30-23)18-8-3-2-4-9-18/h2-13,17,23H,14-16H2,1H3,(H,29,35)(H,31,33)
InChIKeyVNUAVBOJDFOHQT-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.58
Rot. Bonds5

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

3-[[5-[2-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 167159189) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[[5-[2-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID167159189
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name3-[[5-[2-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1CN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CCO1
InChIInChI=1S/C27H25N7O3/c1-17-16-34(14-15-36-17)24-20(11-7-13-28-24)26-32-33-27(37-26)31-23-25(35)29-21-12-6-5-10-19(21)22(30-23)18-8-3-2-4-9-18/h2-13,17,23H,14-16H2,1H3,(H,29,35)(H,31,33)
InChIKeyVNUAVBOJDFOHQT-UHFFFAOYSA-N
XLogP3.58
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[2-(2-methylmorpholin-4-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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Related Compounds

3-[[5-(3-morpholin-4-ylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461214
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
(3R)-3-[[5-(2-fluoro-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461456
(3S)-3-[[5-(2-methyl-5-morpholin-4-yl-1,3-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461485
3-[[5-[2-(3-methylazetidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 149122546
(3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461669
(3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163857952
(3R)-3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461408
3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236467
5-phenyl-3-[[5-(2-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142552708
(3S)-3-[[5-(2-methoxy-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 176511579
3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461074

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 167159189) is 3-[[5-[2-(2-methylmorpholin-4-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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC1CN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CCO1.
What is the InChIKey of 3-[[5-[2-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is VNUAVBOJDFOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-17-16-34(14-15-36-17)24-20(11-7-13-28-24)26-32-33-27(37-26)31-23-25(35)29-21-12-6-5-10-19(21)22(30-23)18-8-3-2-4-9-18/h2-13,17,23H,14-16H2,1H3,(H,29,35)(H,31,33).
What are the key properties of 3-[[5-[2-(2-methylmorpholin-4-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-[2-(2-methylmorpholin-4-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 495.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(2-methylmorpholin-4-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 167159189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).