10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one

C21H21FN8O2S — CID 90066509

IUPAC10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCNC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C21H21FN8O2S/c1-23-14-7-11(22)6-13-16-18-25-5-3-2-4-24-15(31)10-33-21-26-8-12(9-27-21)32-20(29-18)30-19(16)28-17(13)14/h6-9,23H,2-5,10H2,1H3,(H,24,31)(H2,25,28,29,30)
InChIKeyUQFZTEIBYGHEIS-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.29
Rot. Bonds1

About 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one

10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one (PubChem CID 90066509) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one.

Molecular Properties

Compound Name10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one
PubChem CID90066509
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one
SMILESCNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCNC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C21H21FN8O2S/c1-23-14-7-11(22)6-13-16-18-25-5-3-2-4-24-15(31)10-33-21-26-8-12(9-27-21)32-20(29-18)30-19(16)28-17(13)14/h6-9,23H,2-5,10H2,1H3,(H,24,31)(H2,25,28,29,30)
InChIKeyUQFZTEIBYGHEIS-UHFFFAOYSA-N
XLogP3.29
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one?
The IUPAC name of 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one (CID 90066509) is 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one.
What is the SMILES notation for 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one?
The canonical SMILES for 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one is CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCNC(=O)CSc1ncc(cn1)O3.
What is the InChIKey of 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one?
The InChIKey is UQFZTEIBYGHEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/c1-23-14-7-11(22)6-13-16-18-25-5-3-2-4-24-15(31)10-33-21-26-8-12(9-27-21)32-20(29-18)30-19(16)28-17(13)14/h6-9,23H,2-5,10H2,1H3,(H,24,31)(H2,25,28,29,30).
What are the key properties of 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one?
10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one has a molecular weight of 468.52 g/mol, XLogP of 3.29, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one is sourced from PubChem (CID 90066509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).