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

C37H39F4N3O6 — CID 155397006

IUPACethyl 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
SMILESCCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)Oc4c(F)c(F)cc(F)c4F)c3)cc2N=C(N)C1
InChIInChI=1S/C37H39F4N3O6/c1-6-48-34(46)25-17-23-11-10-22(18-28(23)44-29(42)19-25)21-8-7-9-24(16-21)33(45)43-14-12-37(4,5)49-15-13-36(2,3)35(47)50-32-30(40)26(38)20-27(39)31(32)41/h7-11,16-18,20H,6,12-15,19H2,1-5H3,(H2,42,44)(H,43,45)
InChIKeyFMWVQRXGOPLAEX-UHFFFAOYSA-N
MW697.73 g/mol
LogP7.19
Rot. Bonds13

About 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

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 (PubChem CID 155397006) has the molecular formula C37H39F4N3O6 and a molecular weight of 697.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID155397006
Molecular FormulaC37H39F4N3O6
Molecular Weight697.73 g/mol
Exact Mass697.28
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)Oc4c(F)c(F)cc(F)c4F)c3)cc2N=C(N)C1
InChIInChI=1S/C37H39F4N3O6/c1-6-48-34(46)25-17-23-11-10-22(18-28(23)44-29(42)19-25)21-8-7-9-24(16-21)33(45)43-14-12-37(4,5)49-15-13-36(2,3)35(47)50-32-30(40)26(38)20-27(39)31(32)41/h7-11,16-18,20H,6,12-15,19H2,1-5H3,(H2,42,44)(H,43,45)
InChIKeyFMWVQRXGOPLAEX-UHFFFAOYSA-N
XLogP7.19
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.73
LogP ≤ 57.19
H-Bond Donors ≤ 52
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)NCCC(C)(C)OCCC(C)(C)C(=O)Oc4c(F)c(F)cc(F)c4F)c3)cc2N=C(N)C1.
What is the InChIKey of 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?
The InChIKey is FMWVQRXGOPLAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F4N3O6/c1-6-48-34(46)25-17-23-11-10-22(18-28(23)44-29(42)19-25)21-8-7-9-24(16-21)33(45)43-14-12-37(4,5)49-15-13-36(2,3)35(47)50-32-30(40)26(38)20-27(39)31(32)41/h7-11,16-18,20H,6,12-15,19H2,1-5H3,(H2,42,44)(H,43,45).
What are the key properties of 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?
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 has a molecular weight of 697.73 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155397006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).