N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide

C30H25FN4O3S — CID 118242607

IUPACN-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)C(F)[C@H]2CS(=O)(=O)CCN2C3)cc1C#Cc1cccc2ncncc12
InChIInChI=1S/C30H25FN4O3S/c1-19-5-6-22(13-21(19)8-7-20-3-2-4-27-26(20)15-32-18-33-27)30(36)34-24-10-9-23-16-35-11-12-39(37,38)17-28(35)29(31)25(23)14-24/h2-6,9-10,13-15,18,28-29H,11-12,16-17H2,1H3,(H,34,36)/t28-,29?/m1/s1
InChIKeyNILAVEQGXMFARU-FICMROCWSA-N
MW540.62 g/mol
LogP4.21
Rot. Bonds2

About N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide

N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide (PubChem CID 118242607) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide.

Molecular Properties

Compound NameN-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide
PubChem CID118242607
Molecular FormulaC30H25FN4O3S
Molecular Weight540.62 g/mol
Exact Mass540.16
IUPAC NameN-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)C(F)[C@H]2CS(=O)(=O)CCN2C3)cc1C#Cc1cccc2ncncc12
InChIInChI=1S/C30H25FN4O3S/c1-19-5-6-22(13-21(19)8-7-20-3-2-4-27-26(20)15-32-18-33-27)30(36)34-24-10-9-23-16-35-11-12-39(37,38)17-28(35)29(31)25(23)14-24/h2-6,9-10,13-15,18,28-29H,11-12,16-17H2,1H3,(H,34,36)/t28-,29?/m1/s1
InChIKeyNILAVEQGXMFARU-FICMROCWSA-N
XLogP4.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide?
The IUPAC name of N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide (CID 118242607) is N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide.
What is the SMILES notation for N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide?
The canonical SMILES for N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)[C@H]2CS(=O)(=O)CCN2C3)cc1C#Cc1cccc2ncncc12.
What is the InChIKey of N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide?
The InChIKey is NILAVEQGXMFARU-FICMROCWSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c1-19-5-6-22(13-21(19)8-7-20-3-2-4-27-26(20)15-32-18-33-27)30(36)34-24-10-9-23-16-35-11-12-39(37,38)17-28(35)29(31)25(23)14-24/h2-6,9-10,13-15,18,28-29H,11-12,16-17H2,1H3,(H,34,36)/t28-,29?/m1/s1.
What are the key properties of N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide?
N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide has a molecular weight of 540.62 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11aS)-11-fluoro-2,2-dioxo-1,3,4,6,11,11a-hexahydro-[1,4]thiazino[4,3-b]isoquinolin-9-yl]-4-methyl-3-(2-quinazolin-5-ylethynyl)benzamide is sourced from PubChem (CID 118242607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).