4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H25FN6O3 — CID 145260715

IUPAC4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CC6CC5CO6)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H25FN6O3/c28-16-8-20(19-1-2-29-22(19)9-16)25-31-23-21-7-15(12-34-13-18-10-17(34)14-36-18)11-30-27(21)37-24(23)26(32-25)33-3-5-35-6-4-33/h1-2,7-9,11,17-18,29H,3-6,10,12-14H2
InChIKeyKFSMYQPGDZSFKO-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.87
Rot. Bonds4

About 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 145260715) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID145260715
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CC6CC5CO6)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H25FN6O3/c28-16-8-20(19-1-2-29-22(19)9-16)25-31-23-21-7-15(12-34-13-18-10-17(34)14-36-18)11-30-27(21)37-24(23)26(32-25)33-3-5-35-6-4-33/h1-2,7-9,11,17-18,29H,3-6,10,12-14H2
InChIKeyKFSMYQPGDZSFKO-UHFFFAOYSA-N
XLogP3.87
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 145260715) is 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fc1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CC6CC5CO6)cc4c3n2)c2cc[nH]c2c1.
What is the InChIKey of 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KFSMYQPGDZSFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-16-8-20(19-1-2-29-22(19)9-16)25-31-23-21-7-15(12-34-13-18-10-17(34)14-36-18)11-30-27(21)37-24(23)26(32-25)33-3-5-35-6-4-33/h1-2,7-9,11,17-18,29H,3-6,10,12-14H2.
What are the key properties of 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 500.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-12-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 145260715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).