propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C25H25BrF6N2O3 — CID 91210645

IUPACpropan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(=O)C(NC1CCCN(C(=O)OC(C)C)c2ccc(Br)cc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25BrF6N2O3/c1-13(2)37-23(36)34-8-4-5-20(19-12-18(26)6-7-21(19)34)33-22(14(3)35)15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h6-7,9-13,20,22,33H,4-5,8H2,1-3H3
InChIKeyJZIJJUZMUNYGGT-UHFFFAOYSA-N
MW595.38 g/mol
LogP7.59
Rot. Bonds5

About propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 91210645) has the molecular formula C25H25BrF6N2O3 and a molecular weight of 595.38 g/mol. Its IUPAC name is propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID91210645
Molecular FormulaC25H25BrF6N2O3
Molecular Weight595.38 g/mol
Exact Mass594.10
IUPAC Namepropan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(=O)C(NC1CCCN(C(=O)OC(C)C)c2ccc(Br)cc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25BrF6N2O3/c1-13(2)37-23(36)34-8-4-5-20(19-12-18(26)6-7-21(19)34)33-22(14(3)35)15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h6-7,9-13,20,22,33H,4-5,8H2,1-3H3
InChIKeyJZIJJUZMUNYGGT-UHFFFAOYSA-N
XLogP7.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.38
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 86616077
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003113
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-(methanesulfonamido)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003233
propan-2-yl 4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173742
propan-2-yl 7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019708
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003160
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 89146447
propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90817289
propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003203
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-bromo-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate
CID 59003211
propan-2-yl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-bromo-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate
CID 162550933
1-O-methyl 4-O-propan-2-yl 6-bromo-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123540281

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 91210645) is propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(=O)C(NC1CCCN(C(=O)OC(C)C)c2ccc(Br)cc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is JZIJJUZMUNYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF6N2O3/c1-13(2)37-23(36)34-8-4-5-20(19-12-18(26)6-7-21(19)34)33-22(14(3)35)15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h6-7,9-13,20,22,33H,4-5,8H2,1-3H3.
What are the key properties of propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 595.38 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 91210645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).