(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

C45H55F4N5O5 — CID 155397003

IUPAC(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
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCC(C)(C)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C45H55F4N5O5/c1-7-16-53(17-8-2)42(56)33-25-31-13-12-30(26-36(31)51-37(50)27-33)29-10-9-11-32(24-29)41(55)54-21-19-52(20-22-54)18-14-45(5,6)58-23-15-44(3,4)43(57)59-40-38(48)34(46)28-35(47)39(40)49/h9-13,24-26,28H,7-8,14-23,27H2,1-6H3,(H2,50,51)
InChIKeyQNJOBSGMCDHXSC-UHFFFAOYSA-N
MW821.96 g/mol
LogP8.30
Rot. Bonds16

About (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

(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 (PubChem CID 155397003) 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-[3-[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-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
PubChem CID155397003
Molecular FormulaC45H55F4N5O5
Molecular Weight821.96 g/mol
Exact Mass821.41
IUPAC Name(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
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCC(C)(C)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C45H55F4N5O5/c1-7-16-53(17-8-2)42(56)33-25-31-13-12-30(26-36(31)51-37(50)27-33)29-10-9-11-32(24-29)41(55)54-21-19-52(20-22-54)18-14-45(5,6)58-23-15-44(3,4)43(57)59-40-38(48)34(46)28-35(47)39(40)49/h9-13,24-26,28H,7-8,14-23,27H2,1-6H3,(H2,50,51)
InChIKeyQNJOBSGMCDHXSC-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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCC(C)(C)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1.
What is the InChIKey of (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?
The InChIKey is QNJOBSGMCDHXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F4N5O5/c1-7-16-53(17-8-2)42(56)33-25-31-13-12-30(26-36(31)51-37(50)27-33)29-10-9-11-32(24-29)41(55)54-21-19-52(20-22-54)18-14-45(5,6)58-23-15-44(3,4)43(57)59-40-38(48)34(46)28-35(47)39(40)49/h9-13,24-26,28H,7-8,14-23,27H2,1-6H3,(H2,50,51).
What are the key properties of (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?
(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 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-[3-[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 155397003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).