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

C28H24N10O3 — CID 148787856

IUPAC(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cncn3)nc2N2CCOCC2)o1
InChIInChI=1S/C28H24N10O3/c39-22-14-19-8-4-5-9-20(19)23(18-6-2-1-3-7-18)32-24(22)33-28-36-35-26(41-28)21-15-30-27(38-17-29-16-31-38)34-25(21)37-10-12-40-13-11-37/h1-9,15-17,24H,10-14H2,(H,33,36)/t24-/m1/s1
InChIKeyOLOVNMPYNBHKLS-XMMPIXPASA-N
MW548.57 g/mol
LogP2.34
Rot. Bonds6

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

(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 148787856) has the molecular formula C28H24N10O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID148787856
Molecular FormulaC28H24N10O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Name(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cncn3)nc2N2CCOCC2)o1
InChIInChI=1S/C28H24N10O3/c39-22-14-19-8-4-5-9-20(19)23(18-6-2-1-3-7-18)32-24(22)33-28-36-35-26(41-28)21-15-30-27(38-17-29-16-31-38)34-25(21)37-10-12-40-13-11-37/h1-9,15-17,24H,10-14H2,(H,33,36)/t24-/m1/s1
InChIKeyOLOVNMPYNBHKLS-XMMPIXPASA-N
XLogP2.34
TPSA149.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(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-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
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-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 149401577
(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
(3S)-3-[[5-(1-methyl-4-morpholin-4-ylpyrazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148860491
2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
CID 147441119
(3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148511586
3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147972764
(3S)-3-[[5-(3-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238917
(3S)-3-[[5-[1-(3,3-difluorocyclobutyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148633718
(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 (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 148787856) is (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-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-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cncn3)nc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is OLOVNMPYNBHKLS-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24N10O3/c39-22-14-19-8-4-5-9-20(19)23(18-6-2-1-3-7-18)32-24(22)33-28-36-35-26(41-28)21-15-30-27(38-17-29-16-31-38)34-25(21)37-10-12-40-13-11-37/h1-9,15-17,24H,10-14H2,(H,33,36)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 548.57 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 148787856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).