1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one

C26H22ClN5O5 — CID 90700070

IUPAC1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C(c1ccc(OCCO)cc1Cl)N1CC(=O)N(C(c2ccncc2)c2nnco2)Cc2ccccc21
InChIInChI=1S/C26H22ClN5O5/c27-21-13-19(36-12-11-33)5-6-20(21)26(35)31-15-23(34)32(14-18-3-1-2-4-22(18)31)24(25-30-29-16-37-25)17-7-9-28-10-8-17/h1-10,13,16,24,33H,11-12,14-15H2
InChIKeyFLXCVVDMXAOIFG-UHFFFAOYSA-N
MW519.95 g/mol
LogP3.27
Rot. Bonds7

About 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one

1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 90700070) has the molecular formula C26H22ClN5O5 and a molecular weight of 519.95 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID90700070
Molecular FormulaC26H22ClN5O5
Molecular Weight519.95 g/mol
Exact Mass519.13
IUPAC Name1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C(c1ccc(OCCO)cc1Cl)N1CC(=O)N(C(c2ccncc2)c2nnco2)Cc2ccccc21
InChIInChI=1S/C26H22ClN5O5/c27-21-13-19(36-12-11-33)5-6-20(21)26(35)31-15-23(34)32(14-18-3-1-2-4-22(18)31)24(25-30-29-16-37-25)17-7-9-28-10-8-17/h1-10,13,16,24,33H,11-12,14-15H2
InChIKeyFLXCVVDMXAOIFG-UHFFFAOYSA-N
XLogP3.27
TPSA121.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one (CID 90700070) is 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one is O=C(c1ccc(OCCO)cc1Cl)N1CC(=O)N(C(c2ccncc2)c2nnco2)Cc2ccccc21.
What is the InChIKey of 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is FLXCVVDMXAOIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O5/c27-21-13-19(36-12-11-33)5-6-20(21)26(35)31-15-23(34)32(14-18-3-1-2-4-22(18)31)24(25-30-29-16-37-25)17-7-9-28-10-8-17/h1-10,13,16,24,33H,11-12,14-15H2.
What are the key properties of 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 519.95 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 90700070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).