[8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate

C23H23BrF6N2O4S — CID 87725917

IUPAC[8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2cc(Br)sc21
InChIInChI=1S/C23H23BrF6N2O4S/c1-12(2)35-21(34)36-32-6-4-5-17(20-18(32)10-19(24)37-20)31(13(3)33)11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-10,12,17H,4-6,11H2,1-3H3
InChIKeyLFTXVRFDEQFTID-UHFFFAOYSA-N
MW617.41 g/mol
LogP7.71
Rot. Bonds5

About [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate

[8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate (PubChem CID 87725917) has the molecular formula C23H23BrF6N2O4S and a molecular weight of 617.41 g/mol. Its IUPAC name is [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate
PubChem CID87725917
Molecular FormulaC23H23BrF6N2O4S
Molecular Weight617.41 g/mol
Exact Mass616.05
IUPAC Name[8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2cc(Br)sc21
InChIInChI=1S/C23H23BrF6N2O4S/c1-12(2)35-21(34)36-32-6-4-5-17(20-18(32)10-19(24)37-20)31(13(3)33)11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-10,12,17H,4-6,11H2,1-3H3
InChIKeyLFTXVRFDEQFTID-UHFFFAOYSA-N
XLogP7.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.41
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate 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

[9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate
CID 87726140
[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate
CID 87726106
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]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003160
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 (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-(methanesulfonamido)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003233
propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
CID 11570109
[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate
CID 87954004
propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate
CID 89345215
1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 162550931
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
CID 59003141

Frequently Asked Questions

What is the IUPAC name of [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate?
The IUPAC name of [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate (CID 87725917) is [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate.
What is the SMILES notation for [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate?
The canonical SMILES for [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2cc(Br)sc21.
What is the InChIKey of [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate?
The InChIKey is LFTXVRFDEQFTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF6N2O4S/c1-12(2)35-21(34)36-32-6-4-5-17(20-18(32)10-19(24)37-20)31(13(3)33)11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-10,12,17H,4-6,11H2,1-3H3.
What are the key properties of [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate?
[8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate has a molecular weight of 617.41 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl] propan-2-yl carbonate is sourced from PubChem (CID 87725917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).