6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one

C28H31ClN4O3 — CID 71181315

IUPAC6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2ncc(Cl)c(CCC34CCC(NCc5ccc6c(c5)NC(=O)CO6)(CC3)CC4)c2n1
InChIInChI=1S/C28H31ClN4O3/c1-35-25-5-3-21-26(33-25)19(20(29)16-30-21)6-7-27-8-11-28(12-9-27,13-10-27)31-15-18-2-4-23-22(14-18)32-24(34)17-36-23/h2-5,14,16,31H,6-13,15,17H2,1H3,(H,32,34)
InChIKeyQBSWTNKWFMRJCU-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.44
Rot. Bonds7

About 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 71181315) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID71181315
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC Name6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2ncc(Cl)c(CCC34CCC(NCc5ccc6c(c5)NC(=O)CO6)(CC3)CC4)c2n1
InChIInChI=1S/C28H31ClN4O3/c1-35-25-5-3-21-26(33-25)19(20(29)16-30-21)6-7-27-8-11-28(12-9-27,13-10-27)31-15-18-2-4-23-22(14-18)32-24(34)17-36-23/h2-5,14,16,31H,6-13,15,17H2,1H3,(H,32,34)
InChIKeyQBSWTNKWFMRJCU-UHFFFAOYSA-N
XLogP5.44
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152807
6-[[[1-[2-(6-methoxy-3-methylsulfonyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 118735870
ethane;6-[[[1-[2-(3-hydroxy-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 144500237
[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71152836
6-[[[4-[2-(3-amino-6-methyl-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
CID 160530022
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71181495
1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71151206
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-[[(4-methyloxan-4-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075799
3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1H-quinolin-2-one
CID 144500181
6-[[[1-[2-[6-[[1-(aminomethyl)cyclopropyl]methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71153155

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 71181315) is 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one is COc1ccc2ncc(Cl)c(CCC34CCC(NCc5ccc6c(c5)NC(=O)CO6)(CC3)CC4)c2n1.
What is the InChIKey of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QBSWTNKWFMRJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-35-25-5-3-21-26(33-25)19(20(29)16-30-21)6-7-27-8-11-28(12-9-27,13-10-27)31-15-18-2-4-23-22(14-18)32-24(34)17-36-23/h2-5,14,16,31H,6-13,15,17H2,1H3,(H,32,34).
What are the key properties of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 507.03 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 71181315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).