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

C23H25FN8O — CID 155553803

IUPACN-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
SMILESCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5(F)CCNCC5)c4n3)nnc21
InChIInChI=1S/C23H25FN8O/c1-31-11-12-33-20-18(31)13-27-32-21(29-30-22(20)32)17-6-5-15-3-2-4-16(19(15)28-17)26-14-23(24)7-9-25-10-8-23/h2-6,13,25-26H,7-12,14H2,1H3
InChIKeyHVQKSMUBAKDZPC-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.67
Rot. Bonds4

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

N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine (PubChem CID 155553803) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine.

Molecular Properties

Compound NameN-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
PubChem CID155553803
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC NameN-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
SMILESCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5(F)CCNCC5)c4n3)nnc21
InChIInChI=1S/C23H25FN8O/c1-31-11-12-33-20-18(31)13-27-32-21(29-30-22(20)32)17-6-5-15-3-2-4-16(19(15)28-17)26-14-23(24)7-9-25-10-8-23/h2-6,13,25-26H,7-12,14H2,1H3
InChIKeyHVQKSMUBAKDZPC-UHFFFAOYSA-N
XLogP2.67
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
The IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine (CID 155553803) is N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine.
What is the SMILES notation for N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
The canonical SMILES for N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine is CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5(F)CCNCC5)c4n3)nnc21.
What is the InChIKey of N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
The InChIKey is HVQKSMUBAKDZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-31-11-12-33-20-18(31)13-27-32-21(29-30-22(20)32)17-6-5-15-3-2-4-16(19(15)28-17)26-14-23(24)7-9-25-10-8-23/h2-6,13,25-26H,7-12,14H2,1H3.
What are the key properties of N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine?
N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine has a molecular weight of 448.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine is sourced from PubChem (CID 155553803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).