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

C23H25FN6O4S — CID 146463616

IUPAC(1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CN(S(C)(=O)=O)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C23H25FN6O4S/c1-12-16(8-27-18-4-3-5-26-22(12)18)15-6-13-7-19(28-9-17(13)21(25)20(15)24)29-23(31)34-14-10-30(11-14)35(2,32)33/h6-9,14,26H,3-5,10-11,25H2,1-2H3,(H,28,29,31)
InChIKeyXSRREBFREFSGFP-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.88
Rot. Bonds4

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

(1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (PubChem CID 146463616) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name(1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
PubChem CID146463616
Molecular FormulaC23H25FN6O4S
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name(1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CN(S(C)(=O)=O)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C23H25FN6O4S/c1-12-16(8-27-18-4-3-5-26-22(12)18)15-6-13-7-19(28-9-17(13)21(25)20(15)24)29-23(31)34-14-10-30(11-14)35(2,32)33/h6-9,14,26H,3-5,10-11,25H2,1-2H3,(H,28,29,31)
InChIKeyXSRREBFREFSGFP-UHFFFAOYSA-N
XLogP2.88
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
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 (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146463616) is (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CN(S(C)(=O)=O)C4)ncc3c(N)c2F)cnc2c1NCCC2.
What is the InChIKey of (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The InChIKey is XSRREBFREFSGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-12-16(8-27-18-4-3-5-26-22(12)18)15-6-13-7-19(28-9-17(13)21(25)20(15)24)29-23(31)34-14-10-30(11-14)35(2,32)33/h6-9,14,26H,3-5,10-11,25H2,1-2H3,(H,28,29,31).
What are the key properties of (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
(1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).