(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

C30H28FN5O3 — CID 146955092

IUPAC(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
SMILESC[C@@H]1CN(c2cc(F)ccc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)C[C@H](C)O1
InChIInChI=1S/C30H28FN5O3/c1-18-16-36(17-19(2)38-18)25-15-22(31)12-13-24(25)29-34-35-30(39-29)33-28-26(37)14-21-10-6-7-11-23(21)27(32-28)20-8-4-3-5-9-20/h3-13,15,18-19,28H,14,16-17H2,1-2H3,(H,33,35)/t18-,19+,28-/m1/s1
InChIKeyAJLYUMSJPDHSMI-FSQFJQELSA-N
MW525.58 g/mol
LogP4.89
Rot. Bonds5

About (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

(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 (PubChem CID 146955092) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146955092
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name(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
SMILESC[C@@H]1CN(c2cc(F)ccc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)C[C@H](C)O1
InChIInChI=1S/C30H28FN5O3/c1-18-16-36(17-19(2)38-18)25-15-22(31)12-13-24(25)29-34-35-30(39-29)33-28-26(37)14-21-10-6-7-11-23(21)27(32-28)20-8-4-3-5-9-20/h3-13,15,18-19,28H,14,16-17H2,1-2H3,(H,33,35)/t18-,19+,28-/m1/s1
InChIKeyAJLYUMSJPDHSMI-FSQFJQELSA-N
XLogP4.89
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
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-(3-methylazetidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 149122546
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-(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-(2-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238919
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-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158710492
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN(c2cc(F)ccc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)C[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is AJLYUMSJPDHSMI-FSQFJQELSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-18-16-36(17-19(2)38-18)25-15-22(31)12-13-24(25)29-34-35-30(39-29)33-28-26(37)14-21-10-6-7-11-23(21)27(32-28)20-8-4-3-5-9-20/h3-13,15,18-19,28H,14,16-17H2,1-2H3,(H,33,35)/t18-,19+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.58 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[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 is sourced from PubChem (CID 146955092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).