tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C31H30FN3O4 — CID 18007797

IUPACtert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc21
InChIInChI=1S/C31H30FN3O4/c1-31(2,3)39-30(37)35-14-6-8-20-15-24(11-13-27(20)35)34-29(36)21-10-12-26(32)28(16-21)38-19-23-18-33-17-22-7-4-5-9-25(22)23/h4-5,7,9-13,15-18H,6,8,14,19H2,1-3H3,(H,34,36)
InChIKeyZSGSUPAHXQAYHW-UHFFFAOYSA-N
MW527.60 g/mol
LogP6.89
Rot. Bonds5

About tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 18007797) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID18007797
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Nametert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc21
InChIInChI=1S/C31H30FN3O4/c1-31(2,3)39-30(37)35-14-6-8-20-15-24(11-13-27(20)35)34-29(36)21-10-12-26(32)28(16-21)38-19-23-18-33-17-22-7-4-5-9-25(22)23/h4-5,7,9-13,15-18H,6,8,14,19H2,1-3H3,(H,34,36)
InChIKeyZSGSUPAHXQAYHW-UHFFFAOYSA-N
XLogP6.89
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 18007797) is tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc21.
What is the InChIKey of tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ZSGSUPAHXQAYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-31(2,3)39-30(37)35-14-6-8-20-15-24(11-13-27(20)35)34-29(36)21-10-12-26(32)28(16-21)38-19-23-18-33-17-22-7-4-5-9-25(22)23/h4-5,7,9-13,15-18H,6,8,14,19H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 18007797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).