15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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

C20H19FN4O4S — CID 11495694

IUPAC15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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
SMILESCS(=O)(=O)N1CCCC(Nc2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)C1
InChIInChI=1S/C20H19FN4O4S/c1-30(27,28)25-8-2-3-12(10-25)23-20-24-17-13-5-4-11(21)9-15(13)16-14(18(17)29-20)6-7-22-19(16)26/h4-7,9,12H,2-3,8,10H2,1H3,(H,22,26)(H,23,24)
InChIKeyCQIKCVDJJZPJOL-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.80
Rot. Bonds3

About 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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

15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 11495694) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 Name15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 CID11495694
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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
SMILESCS(=O)(=O)N1CCCC(Nc2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)C1
InChIInChI=1S/C20H19FN4O4S/c1-30(27,28)25-8-2-3-12(10-25)23-20-24-17-13-5-4-11(21)9-15(13)16-14(18(17)29-20)6-7-22-19(16)26/h4-7,9,12H,2-3,8,10H2,1H3,(H,22,26)(H,23,24)
InChIKeyCQIKCVDJJZPJOL-UHFFFAOYSA-N
XLogP2.80
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 11495694) is 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 CS(=O)(=O)N1CCCC(Nc2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3o2)C1.
What is the InChIKey of 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 CQIKCVDJJZPJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-30(27,28)25-8-2-3-12(10-25)23-20-24-17-13-5-4-11(21)9-15(13)16-14(18(17)29-20)6-7-22-19(16)26/h4-7,9,12H,2-3,8,10H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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?
15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 430.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)amino]-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 11495694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).