fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate

C35H31FN2O6 — CID 143398249

IUPACfluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate
SMILESCOc1cc(CC(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cccc(C(=O)OF)c4)ccc2O3)cc2c(C3CC3)nccc12
InChIInChI=1S/C35H31FN2O6/c1-42-31-16-21(15-27-26(31)9-12-37-33(27)22-5-6-22)17-32(40)38-13-10-35(11-14-38)20-29(39)28-19-24(7-8-30(28)43-35)23-3-2-4-25(18-23)34(41)44-36/h2-4,7-9,12,15-16,18-19,22H,5-6,10-11,13-14,17,20H2,1H3
InChIKeyFLFQEQLEVMINOS-UHFFFAOYSA-N
MW594.64 g/mol
LogP6.40
Rot. Bonds6

About fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate

fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate (PubChem CID 143398249) has the molecular formula C35H31FN2O6 and a molecular weight of 594.64 g/mol. Its IUPAC name is fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate.

Molecular Properties

Compound Namefluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate
PubChem CID143398249
Molecular FormulaC35H31FN2O6
Molecular Weight594.64 g/mol
Exact Mass594.22
IUPAC Namefluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate
SMILESCOc1cc(CC(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cccc(C(=O)OF)c4)ccc2O3)cc2c(C3CC3)nccc12
InChIInChI=1S/C35H31FN2O6/c1-42-31-16-21(15-27-26(31)9-12-37-33(27)22-5-6-22)17-32(40)38-13-10-35(11-14-38)20-29(39)28-19-24(7-8-30(28)43-35)23-3-2-4-25(18-23)34(41)44-36/h2-4,7-9,12,15-16,18-19,22H,5-6,10-11,13-14,17,20H2,1H3
InChIKeyFLFQEQLEVMINOS-UHFFFAOYSA-N
XLogP6.40
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate?
The IUPAC name of fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate (CID 143398249) is fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate.
What is the SMILES notation for fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate?
The canonical SMILES for fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate is COc1cc(CC(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cccc(C(=O)OF)c4)ccc2O3)cc2c(C3CC3)nccc12.
What is the InChIKey of fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate?
The InChIKey is FLFQEQLEVMINOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O6/c1-42-31-16-21(15-27-26(31)9-12-37-33(27)22-5-6-22)17-32(40)38-13-10-35(11-14-38)20-29(39)28-19-24(7-8-30(28)43-35)23-3-2-4-25(18-23)34(41)44-36/h2-4,7-9,12,15-16,18-19,22H,5-6,10-11,13-14,17,20H2,1H3.
What are the key properties of fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate?
fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate has a molecular weight of 594.64 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[1'-[2-(1-cyclopropyl-5-methoxyisoquinolin-7-yl)acetyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]benzoate is sourced from PubChem (CID 143398249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).