N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide

C17H18N4O3 — CID 95791909

IUPACN-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCN2c2ncccc21)NCc1ccco1
InChIInChI=1S/C17H18N4O3/c22-15(19-10-12-4-3-9-24-12)11-21-13-5-1-7-18-16(13)20-8-2-6-14(20)17(21)23/h1,3-5,7,9,14H,2,6,8,10-11H2,(H,19,22)/t14-/m0/s1
InChIKeyTYUNOCQLBXBWAS-AWEZNQCLSA-N
MW326.36 g/mol
LogP1.31
Rot. Bonds4

About N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide

N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide (PubChem CID 95791909) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
PubChem CID95791909
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCN2c2ncccc21)NCc1ccco1
InChIInChI=1S/C17H18N4O3/c22-15(19-10-12-4-3-9-24-12)11-21-13-5-1-7-18-16(13)20-8-2-6-14(20)17(21)23/h1,3-5,7,9,14H,2,6,8,10-11H2,(H,19,22)/t14-/m0/s1
InChIKeyTYUNOCQLBXBWAS-AWEZNQCLSA-N
XLogP1.31
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 44777449
N-[(1R,2S)-2-methylcyclohexyl]-2-[(6R)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
CID 92583873
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 95074518
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 78149585
1-(3-fluoro-2-pyridinyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86805094
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 98265784
N-(furan-2-ylmethyl)-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 29231189
2-(2,5-dioxopyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 17034773
(2R)-N-(furan-2-ylmethyl)-1-furo[3,2-c]pyridin-4-ylpyrrolidine-2-carboxamide
CID 99636760
2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 124536568
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 7272858
(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 1482035

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide (CID 95791909) is N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide is O=C(CN1C(=O)[C@@H]2CCCN2c2ncccc21)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide?
The InChIKey is TYUNOCQLBXBWAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-15(19-10-12-4-3-9-24-12)11-21-13-5-1-7-18-16(13)20-8-2-6-14(20)17(21)23/h1,3-5,7,9,14H,2,6,8,10-11H2,(H,19,22)/t14-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide?
N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide has a molecular weight of 326.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide is sourced from PubChem (CID 95791909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).