4-(4-acetylpiperazin-1-yl)-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

C20H17FN4O3 — CID 67377233

IUPAC4-(4-acetylpiperazin-1-yl)-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)N1CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)CC1
InChIInChI=1S/C20H17FN4O3/c1-11(26)24-6-8-25(9-7-24)20-23-17-13-3-2-12(21)10-15(13)16-14(18(17)28-20)4-5-22-19(16)27/h2-5,10H,6-9H2,1H3,(H,22,27)
InChIKeyRLTMFMLKYBSDIX-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.63
Rot. Bonds1

About 4-(4-acetylpiperazin-1-yl)-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-(4-acetylpiperazin-1-yl)-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 67377233) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-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-(4-acetylpiperazin-1-yl)-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 CID67377233
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name4-(4-acetylpiperazin-1-yl)-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)N1CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)CC1
InChIInChI=1S/C20H17FN4O3/c1-11(26)24-6-8-25(9-7-24)20-23-17-13-3-2-12(21)10-15(13)16-14(18(17)28-20)4-5-22-19(16)27/h2-5,10H,6-9H2,1H3,(H,22,27)
InChIKeyRLTMFMLKYBSDIX-UHFFFAOYSA-N
XLogP2.63
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
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-(4-acetylpiperazin-1-yl)-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-(4-acetylpiperazin-1-yl)-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 67377233) is 4-(4-acetylpiperazin-1-yl)-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-(4-acetylpiperazin-1-yl)-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-(4-acetylpiperazin-1-yl)-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)N1CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-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 RLTMFMLKYBSDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-11(26)24-6-8-25(9-7-24)20-23-17-13-3-2-12(21)10-15(13)16-14(18(17)28-20)4-5-22-19(16)27/h2-5,10H,6-9H2,1H3,(H,22,27).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-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-(4-acetylpiperazin-1-yl)-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 380.38 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-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 67377233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).