(3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H20N6O3 — CID 134461393

IUPAC(3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2nccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5NC4=O)o3)c2c1
InChIInChI=1S/C27H20N6O3/c1-35-17-11-12-21-20(15-17)18(13-14-28-21)26-32-33-27(36-26)31-24-25(34)29-22-10-6-5-9-19(22)23(30-24)16-7-3-2-4-8-16/h2-15,24H,1H3,(H,29,34)(H,31,33)/t24-/m1/s1
InChIKeyRIASHYVNYPOQNQ-XMMPIXPASA-N
MW476.50 g/mol
LogP4.52
Rot. Bonds5

About (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461393) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461393
Molecular FormulaC27H20N6O3
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name(3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2nccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5NC4=O)o3)c2c1
InChIInChI=1S/C27H20N6O3/c1-35-17-11-12-21-20(15-17)18(13-14-28-21)26-32-33-27(36-26)31-24-25(34)29-22-10-6-5-9-19(22)23(30-24)16-7-3-2-4-8-16/h2-15,24H,1H3,(H,29,34)(H,31,33)/t24-/m1/s1
InChIKeyRIASHYVNYPOQNQ-XMMPIXPASA-N
XLogP4.52
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
3-[[5-[4-[2-methoxyethyl(methyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461445
(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
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
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
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
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
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)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407067
3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155124757

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461393) is (3S)-3-[[5-(6-methoxyquinolin-4-yl)-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-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COc1ccc2nccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5NC4=O)o3)c2c1.
What is the InChIKey of (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RIASHYVNYPOQNQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H20N6O3/c1-35-17-11-12-21-20(15-17)18(13-14-28-21)26-32-33-27(36-26)31-24-25(34)29-22-10-6-5-9-19(22)23(30-24)16-7-3-2-4-8-16/h2-15,24H,1H3,(H,29,34)(H,31,33)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 476.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).