N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide

C26H21ClFN3O3S — CID 118462984

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1F
InChIInChI=1S/C26H21ClFN3O3S/c27-23-10-7-18(15-22(23)25-20-6-2-1-5-17(20)11-12-29-25)30-26(32)21-9-8-19(16-24(21)28)31-13-3-4-14-35(31,33)34/h1-2,5-12,15-16H,3-4,13-14H2,(H,30,32)
InChIKeyDUFGWFWWRKNCDV-UHFFFAOYSA-N
MW509.99 g/mol
LogP5.88
Rot. Bonds4

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide (PubChem CID 118462984) has the molecular formula C26H21ClFN3O3S and a molecular weight of 509.99 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide
PubChem CID118462984
Molecular FormulaC26H21ClFN3O3S
Molecular Weight509.99 g/mol
Exact Mass509.10
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1F
InChIInChI=1S/C26H21ClFN3O3S/c27-23-10-7-18(15-22(23)25-20-6-2-1-5-17(20)11-12-29-25)30-26(32)21-9-8-19(16-24(21)28)31-13-3-4-14-35(31,33)34/h1-2,5-12,15-16H,3-4,13-14H2,(H,30,32)
InChIKeyDUFGWFWWRKNCDV-UHFFFAOYSA-N
XLogP5.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide (CID 118462984) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1F.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide?
The InChIKey is DUFGWFWWRKNCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O3S/c27-23-10-7-18(15-22(23)25-20-6-2-1-5-17(20)11-12-29-25)30-26(32)21-9-8-19(16-24(21)28)31-13-3-4-14-35(31,33)34/h1-2,5-12,15-16H,3-4,13-14H2,(H,30,32).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide has a molecular weight of 509.99 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 118462984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).