7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one

C26H29FN4O4 — CID 10227656

IUPAC7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCC(=O)N5)CC3)c2c1
InChIInChI=1S/C26H29FN4O4/c1-34-18-2-3-22-20(11-18)19(4-7-28-22)24(32)14-31-8-5-17(6-9-31)29-13-16-10-23-25(12-21(16)27)35-15-26(33)30-23/h2-4,7,10-12,17,24,29,32H,5-6,8-9,13-15H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyJAJVSMJTXIDLRT-DEOSSOPVSA-N
MW480.54 g/mol
LogP3.00
Rot. Bonds7

About 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one

7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10227656) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10227656
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCC(=O)N5)CC3)c2c1
InChIInChI=1S/C26H29FN4O4/c1-34-18-2-3-22-20(11-18)19(4-7-28-22)24(32)14-31-8-5-17(6-9-31)29-13-16-10-23-25(12-21(16)27)35-15-26(33)30-23/h2-4,7,10-12,17,24,29,32H,5-6,8-9,13-15H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyJAJVSMJTXIDLRT-DEOSSOPVSA-N
XLogP3.00
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 10227656) is 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCC(=O)N5)CC3)c2c1.
What is the InChIKey of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JAJVSMJTXIDLRT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-34-18-2-3-22-20(11-18)19(4-7-28-22)24(32)14-31-8-5-17(6-9-31)29-13-16-10-23-25(12-21(16)27)35-15-26(33)30-23/h2-4,7,10-12,17,24,29,32H,5-6,8-9,13-15H2,1H3,(H,30,33)/t24-/m0/s1.
What are the key properties of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 480.54 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10227656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).