[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C23H21ClN4O5 — CID 108726982

IUPAC[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C23H21ClN4O5/c24-17-4-1-15(2-5-17)22-18-14-27(8-7-19(18)25-33-22)23(29)16-3-6-20(21(13-16)28(30)31)26-9-11-32-12-10-26/h1-6,13H,7-12,14H2
InChIKeyBHAYWMVTRXGXSX-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.94
Rot. Bonds4

About [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 108726982) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID108726982
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC Name[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C23H21ClN4O5/c24-17-4-1-15(2-5-17)22-18-14-27(8-7-19(18)25-33-22)23(29)16-3-6-20(21(13-16)28(30)31)26-9-11-32-12-10-26/h1-6,13H,7-12,14H2
InChIKeyBHAYWMVTRXGXSX-UHFFFAOYSA-N
XLogP3.94
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 108727141
[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 108743249
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 108727008
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743251
4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide
CID 108777519
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 16605188
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
CID 108727085
(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743375
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 108726982) is [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is BHAYWMVTRXGXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5/c24-17-4-1-15(2-5-17)22-18-14-27(8-7-19(18)25-33-22)23(29)16-3-6-20(21(13-16)28(30)31)26-9-11-32-12-10-26/h1-6,13H,7-12,14H2.
What are the key properties of [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 468.90 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 108726982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).