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

C27H28BrF6NO2 — CID 162550933

IUPACpropan-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
SMILESCC(C)OC(=O)N1CCCC(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(Br)c3c(c21)CCC3
InChIInChI=1S/C27H28BrF6NO2/c1-15(2)37-25(36)35-10-4-5-17(22-14-23(28)20-6-3-7-21(20)24(22)35)9-8-16-11-18(26(29,30)31)13-19(12-16)27(32,33)34/h11-15,17H,3-10H2,1-2H3
InChIKeyVJTPWFFXTDBDLS-UHFFFAOYSA-N
MW592.42 g/mol
LogP8.84
Rot. Bonds4

About 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

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 (PubChem CID 162550933) has the molecular formula C27H28BrF6NO2 and a molecular weight of 592.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID162550933
Molecular FormulaC27H28BrF6NO2
Molecular Weight592.42 g/mol
Exact Mass591.12
IUPAC Namepropan-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
SMILESCC(C)OC(=O)N1CCCC(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(Br)c3c(c21)CCC3
InChIInChI=1S/C27H28BrF6NO2/c1-15(2)37-25(36)35-10-4-5-17(22-14-23(28)20-6-3-7-21(20)24(22)35)9-8-16-11-18(26(29,30)31)13-19(12-16)27(32,33)34/h11-15,17H,3-10H2,1-2H3
InChIKeyVJTPWFFXTDBDLS-UHFFFAOYSA-N
XLogP8.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.42
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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-[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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate
CID 73017598
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-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 154548907
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-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 86616077
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 7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019708
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599558
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 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599660

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)N1CCCC(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(Br)c3c(c21)CCC3.
What is the InChIKey of 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?
The InChIKey is VJTPWFFXTDBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF6NO2/c1-15(2)37-25(36)35-10-4-5-17(22-14-23(28)20-6-3-7-21(20)24(22)35)9-8-16-11-18(26(29,30)31)13-19(12-16)27(32,33)34/h11-15,17H,3-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 592.42 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162550933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).