[1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

C17H21N3O5 — CID 71151023

IUPAC[1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESO=C(O)NC12CCC(CCN3C(=O)COc4cccnc43)(CC1)OC2
InChIInChI=1S/C17H21N3O5/c21-13-10-24-12-2-1-8-18-14(12)20(13)9-7-17-5-3-16(4-6-17,11-25-17)19-15(22)23/h1-2,8,19H,3-7,9-11H2,(H,22,23)
InChIKeyHQBKLIRCISXYMF-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.55
Rot. Bonds4

About [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

[1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (PubChem CID 71151023) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
PubChem CID71151023
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESO=C(O)NC12CCC(CCN3C(=O)COc4cccnc43)(CC1)OC2
InChIInChI=1S/C17H21N3O5/c21-13-10-24-12-2-1-8-18-14(12)20(13)9-7-17-5-3-16(4-6-17,11-25-17)19-15(22)23/h1-2,8,19H,3-7,9-11H2,(H,22,23)
InChIKeyHQBKLIRCISXYMF-UHFFFAOYSA-N
XLogP1.55
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-(2-methoxybenzyl)-2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 3847875
(R)-6-(2,2-dimethyl-5-phenylmorpholino)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
CID 54592011
7-((2R,5R)-2-methyl-5-phenylmorpholino)-1H-pyrido[3,4-b][1,4]oxazin-2(3H)-one
CID 54592088
6-[[[1-[2-(3-fluoro-6-oxo-5H-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 71181386
N-(4-ethoxyphenyl)-4-(3-oxo-2-phenyl-4-pyrido[3,2-b][1,4]oxazinyl)butanamide
CID 16018879
N-(4-methoxyphenyl)-4-(3-oxidanylidene-2-phenyl-pyrido[3,2-b][1,4]oxazin-4-yl)butanamide
CID 22553140
6-((2S,5R)-2-(hydroxymethyl)-5-phenylmorpholino)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
CID 66996020
(R)-6-(3-phenylmorpholino)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
CID 66996568
methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate
CID 90366524
US11807646, Example 35
CID 139375382
2-[4-[4-[4-(Phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064402
US10174044, Example 36
CID 134530900

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The IUPAC name of [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (CID 71151023) is [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.
What is the SMILES notation for [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The canonical SMILES for [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is O=C(O)NC12CCC(CCN3C(=O)COc4cccnc43)(CC1)OC2.
What is the InChIKey of [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The InChIKey is HQBKLIRCISXYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-13-10-24-12-2-1-8-18-14(12)20(13)9-7-17-5-3-16(4-6-17,11-25-17)19-15(22)23/h1-2,8,19H,3-7,9-11H2,(H,22,23).
What are the key properties of [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
[1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid has a molecular weight of 347.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-oxopyrido[3,2-b][1,4]oxazin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is sourced from PubChem (CID 71151023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).