N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid

C24H32ClN3O6 — CID 70042053

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
SMILESCCCCN1CCOc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H28ClN3O2.C4H4O4/c1-2-3-6-24-9-10-26-19-16(11-15(21)12-18(19)24)20(25)22-17-13-23-7-4-14(17)5-8-23;5-3(6)1-2-4(7)8/h11-12,14,17H,2-10,13H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8)
InChIKeyKIAMJPGEZYUDPB-UHFFFAOYSA-N
MW493.99 g/mol
LogP2.87
Rot. Bonds7

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid (PubChem CID 70042053) has the molecular formula C24H32ClN3O6 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
PubChem CID70042053
Molecular FormulaC24H32ClN3O6
Molecular Weight493.99 g/mol
Exact Mass493.20
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
SMILESCCCCN1CCOc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H28ClN3O2.C4H4O4/c1-2-3-6-24-9-10-26-19-16(11-15(21)12-18(19)24)20(25)22-17-13-23-7-4-14(17)5-8-23;5-3(6)1-2-4(7)8/h11-12,14,17H,2-10,13H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8)
InChIKeyKIAMJPGEZYUDPB-UHFFFAOYSA-N
XLogP2.87
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide
CID 15665709
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70043867
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 14699984
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
CID 10642500
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2H-1,4-benzoxazine-8-carboxamide
CID 70042095
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 10662048
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloro-4H-pyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094640
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 10404685
(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide
CID 15171291
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
6-acetamido-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 19871139
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid (CID 70042053) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid is CCCCN1CCOc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.O=C(O)C=CC(=O)O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
The InChIKey is KIAMJPGEZYUDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2.C4H4O4/c1-2-3-6-24-9-10-26-19-16(11-15(21)12-18(19)24)20(25)22-17-13-23-7-4-14(17)5-8-23;5-3(6)1-2-4(7)8/h11-12,14,17H,2-10,13H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid has a molecular weight of 493.99 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid is sourced from PubChem (CID 70042053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).