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

C28H29BrF6N2O3 — CID 59003211

IUPACpropan-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
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2c1cc(Br)c1c2CCC1
InChIInChI=1S/C28H29BrF6N2O3/c1-15(2)40-26(39)36-9-5-8-24(22-13-23(29)20-6-4-7-21(20)25(22)36)37(16(3)38)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h10-13,15,24H,4-9,14H2,1-3H3
InChIKeySQLAEURUKXWALL-UHFFFAOYSA-N
MW635.44 g/mol
LogP8.21
Rot. Bonds4

About 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

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 (PubChem CID 59003211) has the molecular formula C28H29BrF6N2O3 and a molecular weight of 635.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID59003211
Molecular FormulaC28H29BrF6N2O3
Molecular Weight635.44 g/mol
Exact Mass634.13
IUPAC Namepropan-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
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2c1cc(Br)c1c2CCC1
InChIInChI=1S/C28H29BrF6N2O3/c1-15(2)40-26(39)36-9-5-8-24(22-13-23(29)20-6-4-7-21(20)25(22)36)37(16(3)38)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h10-13,15,24H,4-9,14H2,1-3H3
InChIKeySQLAEURUKXWALL-UHFFFAOYSA-N
XLogP8.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.44
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2c1cc(Br)c1c2CCC1.
What is the InChIKey of 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?
The InChIKey is SQLAEURUKXWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrF6N2O3/c1-15(2)40-26(39)36-9-5-8-24(22-13-23(29)20-6-4-7-21(20)25(22)36)37(16(3)38)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h10-13,15,24H,4-9,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 635.44 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59003211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).