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

C21H20FN5O2 — CID 68589193

IUPAC15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=C1CCCN1CCCNc1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1
InChIInChI=1S/C21H20FN5O2/c22-12-4-5-13-15(11-12)17-14(6-8-23-20(17)29)19-18(13)25-21(26-19)24-7-2-10-27-9-1-3-16(27)28/h4-6,8,11H,1-3,7,9-10H2,(H,23,29)(H2,24,25,26)
InChIKeyXLGDTQXOOFIBEF-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.12
Rot. Bonds5

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

15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 68589193) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID68589193
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=C1CCCN1CCCNc1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1
InChIInChI=1S/C21H20FN5O2/c22-12-4-5-13-15(11-12)17-14(6-8-23-20(17)29)19-18(13)25-21(26-19)24-7-2-10-27-9-1-3-16(27)28/h4-6,8,11H,1-3,7,9-10H2,(H,23,29)(H2,24,25,26)
InChIKeyXLGDTQXOOFIBEF-UHFFFAOYSA-N
XLogP3.12
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 68589193) is 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is O=C1CCCN1CCCNc1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1.
What is the InChIKey of 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is XLGDTQXOOFIBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-12-4-5-13-15(11-12)17-14(6-8-23-20(17)29)19-18(13)25-21(26-19)24-7-2-10-27-9-1-3-16(27)28/h4-6,8,11H,1-3,7,9-10H2,(H,23,29)(H2,24,25,26).
What are the key properties of 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 393.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 68589193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).