(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H24F3N5O2 — CID 158381013

IUPAC(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C29H24F3N5O2/c1-2-16-12-21(16)22-14-19(29(30,31)32)15-33-25(22)27-36-37-28(39-27)35-26-23(38)13-18-10-6-7-11-20(18)24(34-26)17-8-4-3-5-9-17/h3-11,14-16,21,26H,2,12-13H2,1H3,(H,35,37)/t16-,21-,26-/m0/s1
InChIKeyGVUCUUINTWYUCH-ZJEXDUHMSA-N
MW531.54 g/mol
LogP6.06
Rot. Bonds6

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

(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158381013) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID158381013
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C29H24F3N5O2/c1-2-16-12-21(16)22-14-19(29(30,31)32)15-33-25(22)27-36-37-28(39-27)35-26-23(38)13-18-10-6-7-11-20(18)24(34-26)17-8-4-3-5-9-17/h3-11,14-16,21,26H,2,12-13H2,1H3,(H,35,37)/t16-,21-,26-/m0/s1
InChIKeyGVUCUUINTWYUCH-ZJEXDUHMSA-N
XLogP6.06
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zelicapavir
CID 134461434
US11390631, Example 139
CID 134461084
US11390631, Example 303
CID 134461234
US11390631, Example 359
CID 134461298
US11390631, Example 305
CID 134461427
US11390631, Example 278
CID 134461443
US11390631, Example 277
CID 134461455
US11390631, Example 420
CID 134461521
US11390631, Example 436
CID 134461540
US11390631, Example 466
CID 134461553
US11390631, Example 467
CID 134461562
US11390631, Example 294
CID 134461565

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158381013) is (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.
What is the InChIKey of (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is GVUCUUINTWYUCH-ZJEXDUHMSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-2-16-12-21(16)22-14-19(29(30,31)32)15-33-25(22)27-36-37-28(39-27)35-26-23(38)13-18-10-6-7-11-20(18)24(34-26)17-8-4-3-5-9-17/h3-11,14-16,21,26H,2,12-13H2,1H3,(H,35,37)/t16-,21-,26-/m0/s1.
What are the key properties of (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 531.54 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158381013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).