[2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone

C26H28Cl2F2N2O2 — CID 145206710

IUPAC[2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
SMILESCC1=CC(C(C)(F)F)=CC2CCC(C)=C(Cc3c(Cl)ccc(C(=O)N4CCOCC4)c3Cl)N=C12
InChIInChI=1S/C26H28Cl2F2N2O2/c1-15-4-5-17-13-18(26(3,29)30)12-16(2)24(17)31-22(15)14-20-21(27)7-6-19(23(20)28)25(33)32-8-10-34-11-9-32/h6-7,12-13,17H,4-5,8-11,14H2,1-3H3
InChIKeyJSWNPOGZNYSTTI-UHFFFAOYSA-N
MW509.42 g/mol
LogP6.67
Rot. Bonds4

About [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone

[2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 145206710) has the molecular formula C26H28Cl2F2N2O2 and a molecular weight of 509.42 g/mol. Its IUPAC name is [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
PubChem CID145206710
Molecular FormulaC26H28Cl2F2N2O2
Molecular Weight509.42 g/mol
Exact Mass508.15
IUPAC Name[2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
SMILESCC1=CC(C(C)(F)F)=CC2CCC(C)=C(Cc3c(Cl)ccc(C(=O)N4CCOCC4)c3Cl)N=C12
InChIInChI=1S/C26H28Cl2F2N2O2/c1-15-4-5-17-13-18(26(3,29)30)12-16(2)24(17)31-22(15)14-20-21(27)7-6-19(23(20)28)25(33)32-8-10-34-11-9-32/h6-7,12-13,17H,4-5,8-11,14H2,1-3H3
InChIKeyJSWNPOGZNYSTTI-UHFFFAOYSA-N
XLogP6.67
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone 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

[2,4-dichloro-3-[[1,4,4-trimethyl-6-(trifluoromethyl)-3aH-pyrrolo[2,3-b]pyridin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
CID 162613870
[2,4-dichloro-3-[[(5R)-1,5,7-trimethyl-5-(trifluoromethyl)-1,4-dihydroinden-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
CID 146493846
2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 163679362
2-[[2,6-dichloro-3-(morpholine-4-carbonyl)phenyl]methyl]-1,4-dimethylindole-6-carbaldehyde
CID 146493931
[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 162228980
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
(2,3-dichlorophenyl)-morpholin-4-ylmethanone
CID 1247473
[2,4-dichloro-3-[[1,4,5-trimethyl-6-(trifluoromethyl)-5,6-dihydrobenzimidazol-2-yl]methyl]phenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 146493882
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone
CID 160745487
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733
(2-chloro-5-fluorophenyl)-[4-[5-methyl-4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 53168417
1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid
CID 162613887

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone (CID 145206710) is [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone is CC1=CC(C(C)(F)F)=CC2CCC(C)=C(Cc3c(Cl)ccc(C(=O)N4CCOCC4)c3Cl)N=C12.
What is the InChIKey of [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is JSWNPOGZNYSTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F2N2O2/c1-15-4-5-17-13-18(26(3,29)30)12-16(2)24(17)31-22(15)14-20-21(27)7-6-19(23(20)28)25(33)32-8-10-34-11-9-32/h6-7,12-13,17H,4-5,8-11,14H2,1-3H3.
What are the key properties of [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone?
[2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 509.42 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[7-(1,1-difluoroethyl)-3,9-dimethyl-5,5a-dihydro-4H-1-benzazepin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 145206710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).