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

C21H21FN4O2S — CID 67356541

IUPAC15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCNCC1(O)CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C21H21FN4O2S/c1-23-11-21(28)5-8-26(9-6-21)20-25-17-13-3-2-12(22)10-15(13)16-14(18(17)29-20)4-7-24-19(16)27/h2-4,7,10,23,28H,5-6,8-9,11H2,1H3,(H,24,27)
InChIKeyUPQYZNFHSGVGET-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.98
Rot. Bonds3

About 15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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 67356541) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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 CID67356541
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCNCC1(O)CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C21H21FN4O2S/c1-23-11-21(28)5-8-26(9-6-21)20-25-17-13-3-2-12(22)10-15(13)16-14(18(17)29-20)4-7-24-19(16)27/h2-4,7,10,23,28H,5-6,8-9,11H2,1H3,(H,24,27)
InChIKeyUPQYZNFHSGVGET-UHFFFAOYSA-N
XLogP2.98
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
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-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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 67356541) is 15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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 CNCC1(O)CCN(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1.
What is the InChIKey of 15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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 UPQYZNFHSGVGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-23-11-21(28)5-8-26(9-6-21)20-25-17-13-3-2-12(22)10-15(13)16-14(18(17)29-20)4-7-24-19(16)27/h2-4,7,10,23,28H,5-6,8-9,11H2,1H3,(H,24,27).
What are the key properties of 15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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 412.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-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 67356541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).