oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

C24H26FN5O4 — CID 146463297

IUPACoxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCCC2O
InChIInChI=1S/C24H26FN5O4/c1-12-16(10-29-23-18(31)2-5-27-22(12)23)15-8-13-9-19(28-11-17(13)21(26)20(15)25)30-24(32)34-14-3-6-33-7-4-14/h8-11,14,18,27,31H,2-7,26H2,1H3,(H,28,30,32)
InChIKeyZPFPMVLEZMMGHO-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.90
Rot. Bonds3

About oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (PubChem CID 146463297) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
PubChem CID146463297
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Nameoxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCCC2O
InChIInChI=1S/C24H26FN5O4/c1-12-16(10-29-23-18(31)2-5-27-22(12)23)15-8-13-9-19(28-11-17(13)21(26)20(15)25)30-24(32)34-14-3-6-33-7-4-14/h8-11,14,18,27,31H,2-7,26H2,1H3,(H,28,30,32)
InChIKeyZPFPMVLEZMMGHO-UHFFFAOYSA-N
XLogP3.90
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146463297) is oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCCC2O.
What is the InChIKey of oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The InChIKey is ZPFPMVLEZMMGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-12-16(10-29-23-18(31)2-5-27-22(12)23)15-8-13-9-19(28-11-17(13)21(26)20(15)25)30-24(32)34-14-3-6-33-7-4-14/h8-11,14,18,27,31H,2-7,26H2,1H3,(H,28,30,32).
What are the key properties of oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate has a molecular weight of 467.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[8-amino-7-fluoro-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).