6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one

C28H31ClN4O4 — CID 58989682

IUPAC6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2ncc(Cl)c(C(O)CN3C4CCC3CC(NCc3ccc5c(c3)NC(=O)CO5)C4)c2c1
InChIInChI=1S/C28H31ClN4O4/c1-36-20-5-6-23-21(11-20)28(22(29)13-31-23)25(34)14-33-18-3-4-19(33)10-17(9-18)30-12-16-2-7-26-24(8-16)32-27(35)15-37-26/h2,5-8,11,13,17-19,25,30,34H,3-4,9-10,12,14-15H2,1H3,(H,32,35)
InChIKeyWTCYPIXZGREUJN-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.05
Rot. Bonds7

About 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 58989682) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID58989682
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC Name6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2ncc(Cl)c(C(O)CN3C4CCC3CC(NCc3ccc5c(c3)NC(=O)CO5)C4)c2c1
InChIInChI=1S/C28H31ClN4O4/c1-36-20-5-6-23-21(11-20)28(22(29)13-31-23)25(34)14-33-18-3-4-19(33)10-17(9-18)30-12-16-2-7-26-24(8-16)32-27(35)15-37-26/h2,5-8,11,13,17-19,25,30,34H,3-4,9-10,12,14-15H2,1H3,(H,32,35)
InChIKeyWTCYPIXZGREUJN-UHFFFAOYSA-N
XLogP4.05
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[[[8-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989649
1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol
CID 69438329
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
6-[[[8-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58989579
6-[[[1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 59398425
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989635
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 44529509
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075521
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 58989612
N-[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 59626901

Frequently Asked Questions

What is the IUPAC name of 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 58989682) is 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one is COc1ccc2ncc(Cl)c(C(O)CN3C4CCC3CC(NCc3ccc5c(c3)NC(=O)CO5)C4)c2c1.
What is the InChIKey of 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WTCYPIXZGREUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-36-20-5-6-23-21(11-20)28(22(29)13-31-23)25(34)14-33-18-3-4-19(33)10-17(9-18)30-12-16-2-7-26-24(8-16)32-27(35)15-37-26/h2,5-8,11,13,17-19,25,30,34H,3-4,9-10,12,14-15H2,1H3,(H,32,35).
What are the key properties of 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 523.03 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58989682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).