(3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H24N6O3 — CID 134461184

IUPAC(3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccccc2N2CCOCC2)o1
InChIInChI=1S/C27H24N6O3/c34-25-24(29-23(18-8-2-1-3-9-18)19-10-4-6-12-21(19)28-25)30-27-32-31-26(36-27)20-11-5-7-13-22(20)33-14-16-35-17-15-33/h1-13,24H,14-17H2,(H,28,34)(H,30,32)/t24-/m1/s1
InChIKeyYRYGTZWQQBEWHG-XMMPIXPASA-N
MW480.53 g/mol
LogP3.80
Rot. Bonds5

About (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461184) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461184
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name(3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccccc2N2CCOCC2)o1
InChIInChI=1S/C27H24N6O3/c34-25-24(29-23(18-8-2-1-3-9-18)19-10-4-6-12-21(19)28-25)30-27-32-31-26(36-27)20-11-5-7-13-22(20)33-14-16-35-17-15-33/h1-13,24H,14-17H2,(H,28,34)(H,30,32)/t24-/m1/s1
InChIKeyYRYGTZWQQBEWHG-XMMPIXPASA-N
XLogP3.80
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461184) is (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccccc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is YRYGTZWQQBEWHG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24N6O3/c34-25-24(29-23(18-8-2-1-3-9-18)19-10-4-6-12-21(19)28-25)30-27-32-31-26(36-27)20-11-5-7-13-22(20)33-14-16-35-17-15-33/h1-13,24H,14-17H2,(H,28,34)(H,30,32)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 480.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).