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

C24H26FN5O4S — CID 146463858

IUPAC(1,1-dioxothian-4-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)OC4CCS(=O)(=O)CC4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C24H26FN5O4S/c1-13-17(11-28-19-3-2-6-27-23(13)19)16-9-14-10-20(29-12-18(14)22(26)21(16)25)30-24(31)34-15-4-7-35(32,33)8-5-15/h9-12,15,27H,2-8,26H2,1H3,(H,29,30,31)
InChIKeyZGRMYNDLZIWUKF-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.81
Rot. Bonds3

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

(1,1-dioxothian-4-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 146463858) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is (1,1-dioxothian-4-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(1,1-dioxothian-4-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
PubChem CID146463858
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name(1,1-dioxothian-4-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)OC4CCS(=O)(=O)CC4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C24H26FN5O4S/c1-13-17(11-28-19-3-2-6-27-23(13)19)16-9-14-10-20(29-12-18(14)22(26)21(16)25)30-24(31)34-15-4-7-35(32,33)8-5-15/h9-12,15,27H,2-8,26H2,1H3,(H,29,30,31)
InChIKeyZGRMYNDLZIWUKF-UHFFFAOYSA-N
XLogP3.81
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.81
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 (1,1-dioxothian-4-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 (1,1-dioxothian-4-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146463858) is (1,1-dioxothian-4-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 (1,1-dioxothian-4-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 (1,1-dioxothian-4-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)OC4CCS(=O)(=O)CC4)ncc3c(N)c2F)cnc2c1NCCC2.
What is the InChIKey of (1,1-dioxothian-4-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 ZGRMYNDLZIWUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-13-17(11-28-19-3-2-6-27-23(13)19)16-9-14-10-20(29-12-18(14)22(26)21(16)25)30-24(31)34-15-4-7-35(32,33)8-5-15/h9-12,15,27H,2-8,26H2,1H3,(H,29,30,31).
What are the key properties of (1,1-dioxothian-4-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
(1,1-dioxothian-4-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 499.57 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-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 146463858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).