10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C25H24ClFN4O2 — CID 22177745

IUPAC10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(Cc1ccc(F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)cnn13)COC2
InChIInChI=1S/C25H24ClFN4O2/c1-3-10-30(13-16-4-6-17(27)7-5-16)25-21-14-33-15-23(21)29-24-20(12-28-31(24)25)19-9-8-18(32-2)11-22(19)26/h4-9,11-12H,3,10,13-15H2,1-2H3
InChIKeyMLRGEKANDWAOMX-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.64
Rot. Bonds7

About 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177745) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177745
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(Cc1ccc(F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)cnn13)COC2
InChIInChI=1S/C25H24ClFN4O2/c1-3-10-30(13-16-4-6-17(27)7-5-16)25-21-14-33-15-23(21)29-24-20(12-28-31(24)25)19-9-8-18(32-2)11-22(19)26/h4-9,11-12H,3,10,13-15H2,1-2H3
InChIKeyMLRGEKANDWAOMX-UHFFFAOYSA-N
XLogP5.64
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177745) is 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCCN(Cc1ccc(F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4Cl)cnn13)COC2.
What is the InChIKey of 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is MLRGEKANDWAOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-3-10-30(13-16-4-6-17(27)7-5-16)25-21-14-33-15-23(21)29-24-20(12-28-31(24)25)19-9-8-18(32-2)11-22(19)26/h4-9,11-12H,3,10,13-15H2,1-2H3.
What are the key properties of 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 466.94 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).