[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone

C21H19BrFN3OS — CID 71825043

IUPAC[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1NCc1cccc(Br)c1)N1CCSCC1
InChIInChI=1S/C21H19BrFN3OS/c22-15-3-1-2-14(10-15)12-25-20-17-11-16(23)4-5-19(17)24-13-18(20)21(27)26-6-8-28-9-7-26/h1-5,10-11,13H,6-9,12H2,(H,24,25)
InChIKeyRBGVVVLZWXPOTD-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.94
Rot. Bonds4

About [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone

[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 71825043) has the molecular formula C21H19BrFN3OS and a molecular weight of 460.37 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID71825043
Molecular FormulaC21H19BrFN3OS
Molecular Weight460.37 g/mol
Exact Mass459.04
IUPAC Name[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1NCc1cccc(Br)c1)N1CCSCC1
InChIInChI=1S/C21H19BrFN3OS/c22-15-3-1-2-14(10-15)12-25-20-17-11-16(23)4-5-19(17)24-13-18(20)21(27)26-6-8-28-9-7-26/h1-5,10-11,13H,6-9,12H2,(H,24,25)
InChIKeyRBGVVVLZWXPOTD-UHFFFAOYSA-N
XLogP4.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-fluoro-4-(3-fluoroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001564
[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333912
[6-fluoro-4-[(4-methylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 53333974
[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 53333981
[4-[(3-ethoxy-4-methoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333929
[4-[(2-ethoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333897
[6-chloro-4-[(3-methylphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333971
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001674
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
[6-chloro-4-[(4-ethylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825088

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 71825043) is [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone is O=C(c1cnc2ccc(F)cc2c1NCc1cccc(Br)c1)N1CCSCC1.
What is the InChIKey of [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is RBGVVVLZWXPOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3OS/c22-15-3-1-2-14(10-15)12-25-20-17-11-16(23)4-5-19(17)24-13-18(20)21(27)26-6-8-28-9-7-26/h1-5,10-11,13H,6-9,12H2,(H,24,25).
What are the key properties of [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone?
[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 460.37 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 71825043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).