4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide

C27H30FN3O4S — CID 58111681

IUPAC4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2F)ccc2cc(CNC3CCS(=O)(=O)CC3)cnc12
InChIInChI=1S/C27H30FN3O4S/c1-17-25(31-27(32)23-6-5-22(13-24(23)28)35-16-18-2-3-18)7-4-20-12-19(15-30-26(17)20)14-29-21-8-10-36(33,34)11-9-21/h4-7,12-13,15,18,21,29H,2-3,8-11,14,16H2,1H3,(H,31,32)
InChIKeyKHUVJCSVWUBBRD-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.39
Rot. Bonds8

About 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide

4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide (PubChem CID 58111681) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide
PubChem CID58111681
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2F)ccc2cc(CNC3CCS(=O)(=O)CC3)cnc12
InChIInChI=1S/C27H30FN3O4S/c1-17-25(31-27(32)23-6-5-22(13-24(23)28)35-16-18-2-3-18)7-4-20-12-19(15-30-26(17)20)14-29-21-8-10-36(33,34)11-9-21/h4-7,12-13,15,18,21,29H,2-3,8-11,14,16H2,1H3,(H,31,32)
InChIKeyKHUVJCSVWUBBRD-UHFFFAOYSA-N
XLogP4.39
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide (CID 58111681) is 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide is Cc1c(NC(=O)c2ccc(OCC3CC3)cc2F)ccc2cc(CNC3CCS(=O)(=O)CC3)cnc12.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide?
The InChIKey is KHUVJCSVWUBBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-17-25(31-27(32)23-6-5-22(13-24(23)28)35-16-18-2-3-18)7-4-20-12-19(15-30-26(17)20)14-29-21-8-10-36(33,34)11-9-21/h4-7,12-13,15,18,21,29H,2-3,8-11,14,16H2,1H3,(H,31,32).
What are the key properties of 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide?
4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide has a molecular weight of 511.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[3-[[(1,1-dioxothian-4-yl)amino]methyl]-8-methylquinolin-7-yl]-2-fluorobenzamide is sourced from PubChem (CID 58111681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).