(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

C29H28N6O2 — CID 160935834

IUPAC(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
SMILESCN1CCN(c2ccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)cc2)CC1
InChIInChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)23-13-11-21(12-14-23)28-32-33-29(37-28)31-27-25(36)19-22-9-5-6-10-24(22)26(30-27)20-7-3-2-4-8-20/h2-14,27H,15-19H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyOIEDLRRFQNHCJQ-HHHXNRCGSA-N
MW492.58 g/mol
LogP3.89
Rot. Bonds5

About (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

(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 (PubChem CID 160935834) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160935834
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name(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
SMILESCN1CCN(c2ccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)cc2)CC1
InChIInChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)23-13-11-21(12-14-23)28-32-33-29(37-28)31-27-25(36)19-22-9-5-6-10-24(22)26(30-27)20-7-3-2-4-8-20/h2-14,27H,15-19H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyOIEDLRRFQNHCJQ-HHHXNRCGSA-N
XLogP3.89
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2ccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is OIEDLRRFQNHCJQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)23-13-11-21(12-14-23)28-32-33-29(37-28)31-27-25(36)19-22-9-5-6-10-24(22)26(30-27)20-7-3-2-4-8-20/h2-14,27H,15-19H2,1H3,(H,31,33)/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.58 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160935834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).