(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate

C45H55F4N5O5 — CID 155742562

IUPAC(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(CCC(C)(C)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C45H55F4N5O5/c1-7-17-53(18-8-2)42(56)33-25-32-14-13-31(26-36(32)51-37(50)27-33)29-9-11-30(12-10-29)41(55)54-22-20-52(21-23-54)19-15-45(5,6)58-24-16-44(3,4)43(57)59-40-38(48)34(46)28-35(47)39(40)49/h9-14,25-26,28H,7-8,15-24,27H2,1-6H3,(H2,50,51)
InChIKeyURXCXQNDGJNBTJ-UHFFFAOYSA-N
MW821.96 g/mol
LogP8.30
Rot. Bonds16

About (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate

(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate (PubChem CID 155742562) has the molecular formula C45H55F4N5O5 and a molecular weight of 821.96 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
PubChem CID155742562
Molecular FormulaC45H55F4N5O5
Molecular Weight821.96 g/mol
Exact Mass821.41
IUPAC Name(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(CCC(C)(C)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C45H55F4N5O5/c1-7-17-53(18-8-2)42(56)33-25-32-14-13-31(26-36(32)51-37(50)27-33)29-9-11-30(12-10-29)41(55)54-22-20-52(21-23-54)19-15-45(5,6)58-24-16-44(3,4)43(57)59-40-38(48)34(46)28-35(47)39(40)49/h9-14,25-26,28H,7-8,15-24,27H2,1-6H3,(H2,50,51)
InChIKeyURXCXQNDGJNBTJ-UHFFFAOYSA-N
XLogP8.30
TPSA117.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.96
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl) 4-[2-[[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamoyloxy]ethyldisulfanyl]pentanoate
CID 137511381
ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155385840
(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
CID 155397003
ethyl 2-amino-8-[3-[[3-[3,3-dimethyl-4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butoxy]-3-methylbutyl]carbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155397006
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-7-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155397082
ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155406927
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155652830
ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
CID 155652842
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[4-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155652850
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]methoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 156213040
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 156213651
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]piperidin-1-yl]methyl]phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 156241386

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate (CID 155742562) is (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCN(CCC(C)(C)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)CC4)cc3)cc2N=C(N)C1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
The InChIKey is URXCXQNDGJNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F4N5O5/c1-7-17-53(18-8-2)42(56)33-25-32-14-13-31(26-36(32)51-37(50)27-33)29-9-11-30(12-10-29)41(55)54-22-20-52(21-23-54)19-15-45(5,6)58-24-16-44(3,4)43(57)59-40-38(48)34(46)28-35(47)39(40)49/h9-14,25-26,28H,7-8,15-24,27H2,1-6H3,(H2,50,51).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
(2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate has a molecular weight of 821.96 g/mol, XLogP of 8.30, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 4-[4-[4-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate is sourced from PubChem (CID 155742562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).