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

C22H20N4O2 — CID 160915471

IUPAC(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1(c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1
InChIInChI=1S/C22H20N4O2/c1-22(11-12-22)20-25-26-21(28-20)24-19-17(27)13-15-9-5-6-10-16(15)18(23-19)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyDKNBUUIAIMIUCH-LJQANCHMSA-N
MW372.43 g/mol
LogP3.52
Rot. Bonds4

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

(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 160915471) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID160915471
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1(c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1
InChIInChI=1S/C22H20N4O2/c1-22(11-12-22)20-25-26-21(28-20)24-19-17(27)13-15-9-5-6-10-16(15)18(23-19)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyDKNBUUIAIMIUCH-LJQANCHMSA-N
XLogP3.52
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one
CID 158738406
1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 160765024
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)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935830
(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
1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 153029065
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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 160915471) is (3S)-3-[[5-(1-methylcyclopropyl)-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-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC1(c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1.
What is the InChIKey of (3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is DKNBUUIAIMIUCH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-22(11-12-22)20-25-26-21(28-20)24-19-17(27)13-15-9-5-6-10-16(15)18(23-19)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 372.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 160915471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).