4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H26FN5O3 — CID 159323055

IUPAC4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOC1CN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(F)cc6c5C=CC6)nc4c3c2)C1
InChIInChI=1S/C27H26FN5O3/c1-34-19-14-32(15-19)13-16-9-22-23-24(36-27(22)29-12-16)26(33-5-7-35-8-6-33)31-25(30-23)21-11-18(28)10-17-3-2-4-20(17)21/h2,4,9-12,19H,3,5-8,13-15H2,1H3
InChIKeyJTXLGTKWOWADJH-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.81
Rot. Bonds5

About 4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159323055) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID159323055
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOC1CN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(F)cc6c5C=CC6)nc4c3c2)C1
InChIInChI=1S/C27H26FN5O3/c1-34-19-14-32(15-19)13-16-9-22-23-24(36-27(22)29-12-16)26(33-5-7-35-8-6-33)31-25(30-23)21-11-18(28)10-17-3-2-4-20(17)21/h2,4,9-12,19H,3,5-8,13-15H2,1H3
InChIKeyJTXLGTKWOWADJH-UHFFFAOYSA-N
XLogP3.81
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 159323055) is 4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COC1CN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(F)cc6c5C=CC6)nc4c3c2)C1.
What is the InChIKey of 4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JTXLGTKWOWADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-34-19-14-32(15-19)13-16-9-22-23-24(36-27(22)29-12-16)26(33-5-7-35-8-6-33)31-25(30-23)21-11-18(28)10-17-3-2-4-20(17)21/h2,4,9-12,19H,3,5-8,13-15H2,1H3.
What are the key properties of 4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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 487.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-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 159323055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).