7-chloro-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

C23H24ClFN8O — CID 155539760

IUPAC7-chloro-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
SMILESCN1CCOc2c1cnn1c(-c3ccc4ccc(Cl)c(NCC5(F)CCNCC5)c4n3)nnc21
InChIInChI=1S/C23H24ClFN8O/c1-32-10-11-34-20-17(32)12-28-33-21(30-31-22(20)33)16-5-3-14-2-4-15(24)19(18(14)29-16)27-13-23(25)6-8-26-9-7-23/h2-5,12,26-27H,6-11,13H2,1H3
InChIKeyPQKSGKOVSKUOPB-UHFFFAOYSA-N
MW482.95 g/mol
LogP3.33
Rot. Bonds4

About 7-chloro-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

7-chloro-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 155539760) has the molecular formula C23H24ClFN8O and a molecular weight of 482.95 g/mol. Its IUPAC name is 7-chloro-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 Name7-chloro-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 CID155539760
Molecular FormulaC23H24ClFN8O
Molecular Weight482.95 g/mol
Exact Mass482.17
IUPAC Name7-chloro-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
SMILESCN1CCOc2c1cnn1c(-c3ccc4ccc(Cl)c(NCC5(F)CCNCC5)c4n3)nnc21
InChIInChI=1S/C23H24ClFN8O/c1-32-10-11-34-20-17(32)12-28-33-21(30-31-22(20)33)16-5-3-14-2-4-15(24)19(18(14)29-16)27-13-23(25)6-8-26-9-7-23/h2-5,12,26-27H,6-11,13H2,1H3
InChIKeyPQKSGKOVSKUOPB-UHFFFAOYSA-N
XLogP3.33
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-chloro-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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-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 7-chloro-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 155539760) is 7-chloro-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 7-chloro-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 7-chloro-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(-c3ccc4ccc(Cl)c(NCC5(F)CCNCC5)c4n3)nnc21.
What is the InChIKey of 7-chloro-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 PQKSGKOVSKUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN8O/c1-32-10-11-34-20-17(32)12-28-33-21(30-31-22(20)33)16-5-3-14-2-4-15(24)19(18(14)29-16)27-13-23(25)6-8-26-9-7-23/h2-5,12,26-27H,6-11,13H2,1H3.
What are the key properties of 7-chloro-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?
7-chloro-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 482.95 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-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 155539760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).