4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C21H19FN4O3 — CID 11661171

IUPAC4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCC(=O)N1CCCC(Nc2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)C1
InChIInChI=1S/C21H19FN4O3/c1-11(27)26-8-2-3-13(10-26)24-21-25-18-14-5-4-12(22)9-16(14)17-15(19(18)29-21)6-7-23-20(17)28/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,28)(H,24,25)
InChIKeyGHSGQVSKWIFACS-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.38
Rot. Bonds2

About 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 11661171) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID11661171
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCC(=O)N1CCCC(Nc2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)C1
InChIInChI=1S/C21H19FN4O3/c1-11(27)26-8-2-3-13(10-26)24-21-25-18-14-5-4-12(22)9-16(14)17-15(19(18)29-21)6-7-23-20(17)28/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,28)(H,24,25)
InChIKeyGHSGQVSKWIFACS-UHFFFAOYSA-N
XLogP3.38
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 11661171) is 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is CC(=O)N1CCCC(Nc2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)C1.
What is the InChIKey of 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is GHSGQVSKWIFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-11(27)26-8-2-3-13(10-26)24-21-25-18-14-5-4-12(22)9-16(14)17-15(19(18)29-21)6-7-23-20(17)28/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 394.41 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylpiperidin-3-yl)amino]-15-fluoro-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 11661171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).