5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C21H26FN7O — CID 67305327

IUPAC5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCN1CCC(CNc2nn3c(-c4ccc(F)cc4)nnc3c3c2N(C)CCO3)CC1
InChIInChI=1S/C21H26FN7O/c1-27-9-7-14(8-10-27)13-23-19-17-18(30-12-11-28(17)2)21-25-24-20(29(21)26-19)15-3-5-16(22)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,23,26)
InChIKeyRMEDVQZRNCUKSS-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.51
Rot. Bonds4

About 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 67305327) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID67305327
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCN1CCC(CNc2nn3c(-c4ccc(F)cc4)nnc3c3c2N(C)CCO3)CC1
InChIInChI=1S/C21H26FN7O/c1-27-9-7-14(8-10-27)13-23-19-17-18(30-12-11-28(17)2)21-25-24-20(29(21)26-19)15-3-5-16(22)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,23,26)
InChIKeyRMEDVQZRNCUKSS-UHFFFAOYSA-N
XLogP2.51
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 67305327) is 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is CN1CCC(CNc2nn3c(-c4ccc(F)cc4)nnc3c3c2N(C)CCO3)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is RMEDVQZRNCUKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-27-9-7-14(8-10-27)13-23-19-17-18(30-12-11-28(17)2)21-25-24-20(29(21)26-19)15-3-5-16(22)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,23,26).
What are the key properties of 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 411.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-10-methyl-N-[(1-methylpiperidin-4-yl)methyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 67305327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).