1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide

C29H27FN4O3S — CID 50939212

IUPAC1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C29H27FN4O3S/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-38(35,36)18-29)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15H,10-13,16-18H2,1H3
InChIKeyDYLIFUUUVWZNRQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.40
Rot. Bonds3

About 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide

1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide (PubChem CID 50939212) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide.

Molecular Properties

Compound Name1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide
PubChem CID50939212
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C29H27FN4O3S/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-38(35,36)18-29)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15H,10-13,16-18H2,1H3
InChIKeyDYLIFUUUVWZNRQ-UHFFFAOYSA-N
XLogP4.40
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide?
The IUPAC name of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide (CID 50939212) is 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide.
What is the SMILES notation for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide?
The canonical SMILES for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(N3CCOCC3)cc21.
What is the InChIKey of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide?
The InChIKey is DYLIFUUUVWZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-38(35,36)18-29)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15H,10-13,16-18H2,1H3.
What are the key properties of 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide?
1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide has a molecular weight of 530.63 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-indole-3,3'-thietane] 1',1'-dioxide is sourced from PubChem (CID 50939212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).