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

C27H24N6O2 — CID 149122546

IUPAC3-[[5-[2-(3-methylazetidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1CN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4CC3=O)o2)C1
InChIInChI=1S/C27H24N6O2/c1-17-15-33(16-17)25-21(12-7-13-28-25)26-31-32-27(35-26)30-24-22(34)14-19-10-5-6-11-20(19)23(29-24)18-8-3-2-4-9-18/h2-13,17,24H,14-16H2,1H3,(H,30,32)
InChIKeyQZWWOKKBOSXWDC-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.99
Rot. Bonds5

About 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

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 (PubChem CID 149122546) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[5-[2-(3-methylazetidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID149122546
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name3-[[5-[2-(3-methylazetidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1CN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4CC3=O)o2)C1
InChIInChI=1S/C27H24N6O2/c1-17-15-33(16-17)25-21(12-7-13-28-25)26-31-32-27(35-26)30-24-22(34)14-19-10-5-6-11-20(19)23(29-24)18-8-3-2-4-9-18/h2-13,17,24H,14-16H2,1H3,(H,30,32)
InChIKeyQZWWOKKBOSXWDC-UHFFFAOYSA-N
XLogP3.99
TPSA96.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158716875
(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
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-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
(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
(3S)-3-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146955092
(3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153125318
(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-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147823128
(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-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153059610
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4CC3=O)o2)C1.
What is the InChIKey of 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?
The InChIKey is QZWWOKKBOSXWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-17-15-33(16-17)25-21(12-7-13-28-25)26-31-32-27(35-26)30-24-22(34)14-19-10-5-6-11-20(19)23(29-24)18-8-3-2-4-9-18/h2-13,17,24H,14-16H2,1H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 464.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149122546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).