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

C27H20N6O2 — CID 148976639

IUPAC(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccccc3)c2)o1
InChIInChI=1S/C27H20N6O2/c34-23-15-19-11-7-8-14-22(19)24(18-9-3-1-4-10-18)29-25(23)30-27-32-31-26(35-27)20-16-28-33(17-20)21-12-5-2-6-13-21/h1-14,16-17,25H,15H2,(H,30,32)/t25-/m1/s1
InChIKeyPUXSYCOPGFINJC-RUZDIDTESA-N
MW460.50 g/mol
LogP4.32
Rot. Bonds5

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

(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 148976639) has the molecular formula C27H20N6O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
PubChem CID148976639
Molecular FormulaC27H20N6O2
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC Name(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccccc3)c2)o1
InChIInChI=1S/C27H20N6O2/c34-23-15-19-11-7-8-14-22(19)24(18-9-3-1-4-10-18)29-25(23)30-27-32-31-26(35-27)20-16-28-33(17-20)21-12-5-2-6-13-21/h1-14,16-17,25H,15H2,(H,30,32)/t25-/m1/s1
InChIKeyPUXSYCOPGFINJC-RUZDIDTESA-N
XLogP4.32
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 158249096
5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 159333458
(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-[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-(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-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146883557
(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-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
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-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
(3S)-3-[[5-(6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627613

Frequently Asked Questions

What is the IUPAC name of (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (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) is (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccccc3)c2)o1.
What is the InChIKey of (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is PUXSYCOPGFINJC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H20N6O2/c34-23-15-19-11-7-8-14-22(19)24(18-9-3-1-4-10-18)29-25(23)30-27-32-31-26(35-27)20-16-28-33(17-20)21-12-5-2-6-13-21/h1-14,16-17,25H,15H2,(H,30,32)/t25-/m1/s1.
What are the key properties of (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 460.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 148976639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).