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

C27H31N5O4 — CID 58989649

IUPAC6-[[[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
SMILESCOc1cnc2cccc(C(O)CN3C4CCC3CC(NCc3ccc5c(c3)NC(=O)CO5)C4)c2n1
InChIInChI=1S/C27H31N5O4/c1-35-26-13-29-21-4-2-3-20(27(21)31-26)23(33)14-32-18-6-7-19(32)11-17(10-18)28-12-16-5-8-24-22(9-16)30-25(34)15-36-24/h2-5,8-9,13,17-19,23,28,33H,6-7,10-12,14-15H2,1H3,(H,30,34)
InChIKeyNKYIPOHCCKZGMG-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.79
Rot. Bonds7

About 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

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 (PubChem CID 58989649) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[[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
PubChem CID58989649
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name6-[[[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
SMILESCOc1cnc2cccc(C(O)CN3C4CCC3CC(NCc3ccc5c(c3)NC(=O)CO5)C4)c2n1
InChIInChI=1S/C27H31N5O4/c1-35-26-13-29-21-4-2-3-20(27(21)31-26)23(33)14-32-18-6-7-19(32)11-17(10-18)28-12-16-5-8-24-22(9-16)30-25(34)15-36-24/h2-5,8-9,13,17-19,23,28,33H,6-7,10-12,14-15H2,1H3,(H,30,34)
InChIKeyNKYIPOHCCKZGMG-UHFFFAOYSA-N
XLogP2.79
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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-[[[4-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]morpholin-2-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989584
2-[3-(2,1,3-benzoxadiazol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 58989677
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-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
CID 58989647
6-[[[1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 59398425
N-[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 59626901
6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
CID 45481000
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-4-yl]carbamic acid
CID 69063193
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc2cccc(C(O)CN3C4CCC3CC(NCc3ccc5c(c3)NC(=O)CO5)C4)c2n1.
What is the InChIKey of 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?
The InChIKey is NKYIPOHCCKZGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-35-26-13-29-21-4-2-3-20(27(21)31-26)23(33)14-32-18-6-7-19(32)11-17(10-18)28-12-16-5-8-24-22(9-16)30-25(34)15-36-24/h2-5,8-9,13,17-19,23,28,33H,6-7,10-12,14-15H2,1H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 489.58 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58989649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).