propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C29H32F6N6O3 — CID 11599824

IUPACpropan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2cc3c(cc21)CCC3
InChIInChI=1S/C29H32F6N6O3/c1-17(2)44-27(43)39-8-4-7-24(23-13-19-5-3-6-20(19)14-25(23)39)40(26-36-38-41(37-26)9-10-42)16-18-11-21(28(30,31)32)15-22(12-18)29(33,34)35/h11-15,17,24,42H,3-10,16H2,1-2H3/t24-/m0/s1
InChIKeyCEDZKRWQGQWVHY-DEOSSOPVSA-N
MW626.60 g/mol
LogP6.08
Rot. Bonds7

About propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 11599824) has the molecular formula C29H32F6N6O3 and a molecular weight of 626.60 g/mol. Its IUPAC name is propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
PubChem CID11599824
Molecular FormulaC29H32F6N6O3
Molecular Weight626.60 g/mol
Exact Mass626.24
IUPAC Namepropan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2cc3c(cc21)CCC3
InChIInChI=1S/C29H32F6N6O3/c1-17(2)44-27(43)39-8-4-7-24(23-13-19-5-3-6-20(19)14-25(23)39)40(26-36-38-41(37-26)9-10-42)16-18-11-21(28(30,31)32)15-22(12-18)29(33,34)35/h11-15,17,24,42H,3-10,16H2,1-2H3/t24-/m0/s1
InChIKeyCEDZKRWQGQWVHY-DEOSSOPVSA-N
XLogP6.08
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate with MolForge

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Related Compounds

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
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-[[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
2-methylpentan-3-yl (5S)-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 87393780
3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59432397
tert-butyl 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 87393682
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11614476
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
(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 87844966
[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-yloxycarbonyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl]chloranium
CID 143161200
cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 87393775
propan-2-yl (2S,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11556603

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 11599824) is propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2cc3c(cc21)CCC3.
What is the InChIKey of propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The InChIKey is CEDZKRWQGQWVHY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32F6N6O3/c1-17(2)44-27(43)39-8-4-7-24(23-13-19-5-3-6-20(19)14-25(23)39)40(26-36-38-41(37-26)9-10-42)16-18-11-21(28(30,31)32)15-22(12-18)29(33,34)35/h11-15,17,24,42H,3-10,16H2,1-2H3/t24-/m0/s1.
What are the key properties of propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 626.60 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 11599824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).