3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H22N6O3 — CID 145236558

IUPAC3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccc3ccn(CCO)c23)o1
InChIInChI=1S/C27H22N6O3/c34-16-15-33-14-13-18-9-6-11-20(23(18)33)26-31-32-27(36-26)30-24-25(35)28-21-12-5-4-10-19(21)22(29-24)17-7-2-1-3-8-17/h1-14,24,34H,15-16H2,(H,28,35)(H,30,32)
InChIKeyVAFLUYVTOXOTGD-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.91
Rot. Bonds6

About 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236558) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID145236558
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Name3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccc3ccn(CCO)c23)o1
InChIInChI=1S/C27H22N6O3/c34-16-15-33-14-13-18-9-6-11-20(23(18)33)26-31-32-27(36-26)30-24-25(35)28-21-12-5-4-10-19(21)22(29-24)17-7-2-1-3-8-17/h1-14,24,34H,15-16H2,(H,28,35)(H,30,32)
InChIKeyVAFLUYVTOXOTGD-UHFFFAOYSA-N
XLogP3.91
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-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-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 148894230
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461074
(3R)-3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461408
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
5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 159333458
(3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148797912
5-phenyl-3-[[5-[4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461545
(3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407070
3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461385
(3S)-5-phenyl-3-[(5-thieno[2,3-b]pyridin-2-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407058
3-[[5-[5-(dimethylamino)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461454

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236558) is 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-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-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccc3ccn(CCO)c23)o1.
What is the InChIKey of 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is VAFLUYVTOXOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c34-16-15-33-14-13-18-9-6-11-20(23(18)33)26-31-32-27(36-26)30-24-25(35)28-21-12-5-4-10-19(21)22(29-24)17-7-2-1-3-8-17/h1-14,24,34H,15-16H2,(H,28,35)(H,30,32).
What are the key properties of 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 478.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).