tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate

C37H35BrF2N2O4 — CID 176682741

IUPACtert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(C=C1c1ccccc1OC(F)F)CC2
InChIInChI=1S/C37H35BrF2N2O4/c1-22-30(26-20-24(38)14-15-28(26)41-31(22)23-10-6-5-7-11-23)32(43)42-37-18-16-36(17-19-37,33(44)46-35(2,3)4)21-27(37)25-12-8-9-13-29(25)45-34(39)40/h5-15,20-21,34H,16-19H2,1-4H3,(H,42,43)
InChIKeyPZPAFKUNAPEIRU-UHFFFAOYSA-N
MW689.60 g/mol
LogP9.04
Rot. Bonds7

About tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (PubChem CID 176682741) has the molecular formula C37H35BrF2N2O4 and a molecular weight of 689.60 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
PubChem CID176682741
Molecular FormulaC37H35BrF2N2O4
Molecular Weight689.60 g/mol
Exact Mass688.17
IUPAC Nametert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(C=C1c1ccccc1OC(F)F)CC2
InChIInChI=1S/C37H35BrF2N2O4/c1-22-30(26-20-24(38)14-15-28(26)41-31(22)23-10-6-5-7-11-23)32(43)42-37-18-16-36(17-19-37,33(44)46-35(2,3)4)21-27(37)25-12-8-9-13-29(25)45-34(39)40/h5-15,20-21,34H,16-19H2,1-4H3,(H,42,43)
InChIKeyPZPAFKUNAPEIRU-UHFFFAOYSA-N
XLogP9.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (CID 176682741) is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(C=C1c1ccccc1OC(F)F)CC2.
What is the InChIKey of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The InChIKey is PZPAFKUNAPEIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BrF2N2O4/c1-22-30(26-20-24(38)14-15-28(26)41-31(22)23-10-6-5-7-11-23)32(43)42-37-18-16-36(17-19-37,33(44)46-35(2,3)4)21-27(37)25-12-8-9-13-29(25)45-34(39)40/h5-15,20-21,34H,16-19H2,1-4H3,(H,42,43).
What are the key properties of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate has a molecular weight of 689.60 g/mol, XLogP of 9.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate is sourced from PubChem (CID 176682741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).