N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

C21H23N3O5 — CID 97106397

IUPACN-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
SMILESO=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C21H23N3O5/c25-17(15-6-9-29-12-15)5-7-22-20(27)21(28)23-16-10-13-2-1-8-24-18(26)4-3-14(11-16)19(13)24/h6,9-12,17,25H,1-5,7-8H2,(H,22,27)(H,23,28)/t17-/m0/s1
InChIKeyOGZHUWUXSZBLTA-KRWDZBQOSA-N
MW397.43 g/mol
LogP1.68
Rot. Bonds5

About N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (PubChem CID 97106397) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.

Molecular Properties

Compound NameN-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
PubChem CID97106397
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
SMILESO=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C21H23N3O5/c25-17(15-6-9-29-12-15)5-7-22-20(27)21(28)23-16-10-13-2-1-8-24-18(26)4-3-14(11-16)19(13)24/h6,9-12,17,25H,1-5,7-8H2,(H,22,27)(H,23,28)/t17-/m0/s1
InChIKeyOGZHUWUXSZBLTA-KRWDZBQOSA-N
XLogP1.68
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(furan-3-yl)-3-hydroxypropyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 121132968
N-(2-hydroxyethyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823284
N-(3-hydroxypropyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 18578029
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 90582070
N-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]-N'-phenyloxamide
CID 97106351
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321
N-[3-(furan-3-yl)-3-hydroxypropyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 121132940
N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 41192456
N-(3-chlorophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823302
N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 7384488
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 90580992
N-(2-morpholin-4-ium-4-ylethyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 7384489

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
The IUPAC name of N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (CID 97106397) is N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.
What is the SMILES notation for N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
The canonical SMILES for N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
The InChIKey is OGZHUWUXSZBLTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-17(15-6-9-29-12-15)5-7-22-20(27)21(28)23-16-10-13-2-1-8-24-18(26)4-3-14(11-16)19(13)24/h6,9-12,17,25H,1-5,7-8H2,(H,22,27)(H,23,28)/t17-/m0/s1.
What are the key properties of N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?
N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide has a molecular weight of 397.43 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is sourced from PubChem (CID 97106397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).