(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

C29H27F2N7O3 — CID 148633718

IUPAC(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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(C3CC(F)(F)C3)nc2N2CCOCC2)o1
InChIInChI=1S/C29H27F2N7O3/c30-29(31)15-20(16-29)38-17-22(26(36-38)37-10-12-40-13-11-37)27-34-35-28(41-27)33-25-23(39)14-19-8-4-5-9-21(19)24(32-25)18-6-2-1-3-7-18/h1-9,17,20,25H,10-16H2,(H,33,35)/t25-/m1/s1
InChIKeyNIQLJFZBUWBXRW-RUZDIDTESA-N
MW559.58 g/mol
LogP4.14
Rot. Bonds6

About (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

(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 (PubChem CID 148633718) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148633718
Molecular FormulaC29H27F2N7O3
Molecular Weight559.58 g/mol
Exact Mass559.21
IUPAC Name(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
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(C3CC(F)(F)C3)nc2N2CCOCC2)o1
InChIInChI=1S/C29H27F2N7O3/c30-29(31)15-20(16-29)38-17-22(26(36-38)37-10-12-40-13-11-37)27-34-35-28(41-27)33-25-23(39)14-19-8-4-5-9-21(19)24(32-25)18-6-2-1-3-7-18/h1-9,17,20,25H,10-16H2,(H,33,35)/t25-/m1/s1
InChIKeyNIQLJFZBUWBXRW-RUZDIDTESA-N
XLogP4.14
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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-(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
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-(3-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238917
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-(5-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627615
(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
(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-[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
(3S)-3-[[5-(5-bromo-3-morpholin-4-ylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148833116
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(C3CC(F)(F)C3)nc2N2CCOCC2)o1.
What is the InChIKey of (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?
The InChIKey is NIQLJFZBUWBXRW-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27F2N7O3/c30-29(31)15-20(16-29)38-17-22(26(36-38)37-10-12-40-13-11-37)27-34-35-28(41-27)33-25-23(39)14-19-8-4-5-9-21(19)24(32-25)18-6-2-1-3-7-18/h1-9,17,20,25H,10-16H2,(H,33,35)/t25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 559.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148633718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).