(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C22H18N6O2 — CID 158710492

IUPAC(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCn1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c1
InChIInChI=1S/C22H18N6O2/c1-28-12-17(23-13-28)21-26-27-22(30-21)25-20-18(29)11-15-9-5-6-10-16(15)19(24-20)14-7-3-2-4-8-14/h2-10,12-13,20H,11H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyWPSRSPLHLKMIKY-HXUWFJFHSA-N
MW398.43 g/mol
LogP2.87
Rot. Bonds4

About (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158710492) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID158710492
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCn1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c1
InChIInChI=1S/C22H18N6O2/c1-28-12-17(23-13-28)21-26-27-22(30-21)25-20-18(29)11-15-9-5-6-10-16(15)19(24-20)14-7-3-2-4-8-14/h2-10,12-13,20H,11H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyWPSRSPLHLKMIKY-HXUWFJFHSA-N
XLogP2.87
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
(3S)-3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146883557
(3S)-3-[[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935834
3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 158249096
3-[[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148903746
(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 148976639
(3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153059610
3-[[5-(2-oxo-1H-pyridin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147594854
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-(2-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238919
3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147823128

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158710492) is (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is Cn1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c1.
What is the InChIKey of (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is WPSRSPLHLKMIKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-28-12-17(23-13-28)21-26-27-22(30-21)25-20-18(29)11-15-9-5-6-10-16(15)19(24-20)14-7-3-2-4-8-14/h2-10,12-13,20H,11H2,1H3,(H,25,27)/t20-/m1/s1.
What are the key properties of (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 398.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158710492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).