(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate

C23H23FN2O5 — CID 129111434

IUPAC(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCCn1cc(OC(=O)NC2CCc3c(F)cccc32)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H23FN2O5/c1-4-26-12-21(15-10-19(29-2)20(30-3)11-16(15)22(26)27)31-23(28)25-18-9-8-13-14(18)6-5-7-17(13)24/h5-7,10-12,18H,4,8-9H2,1-3H3,(H,25,28)
InChIKeySIVNYQKBPFAFMN-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.95
Rot. Bonds5

About (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate

(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate (PubChem CID 129111434) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate.

Molecular Properties

Compound Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate
PubChem CID129111434
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCCn1cc(OC(=O)NC2CCc3c(F)cccc32)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H23FN2O5/c1-4-26-12-21(15-10-19(29-2)20(30-3)11-16(15)22(26)27)31-23(28)25-18-9-8-13-14(18)6-5-7-17(13)24/h5-7,10-12,18H,4,8-9H2,1-3H3,(H,25,28)
InChIKeySIVNYQKBPFAFMN-UHFFFAOYSA-N
XLogP3.95
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate?
The IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate (CID 129111434) is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate.
What is the SMILES notation for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate?
The canonical SMILES for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate is CCn1cc(OC(=O)NC2CCc3c(F)cccc32)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate?
The InChIKey is SIVNYQKBPFAFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-4-26-12-21(15-10-19(29-2)20(30-3)11-16(15)22(26)27)31-23(28)25-18-9-8-13-14(18)6-5-7-17(13)24/h5-7,10-12,18H,4,8-9H2,1-3H3,(H,25,28).
What are the key properties of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate?
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate has a molecular weight of 426.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate is sourced from PubChem (CID 129111434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).