N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

C20H19ClFN3O4 — CID 10216482

IUPACN-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
SMILESFc1ccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1Cl
InChIInChI=1S/C20H19ClFN3O4/c21-15-9-13(1-2-16(15)22)25-20-14-10-18-19(11-17(14)23-12-24-20)29-8-6-27-4-3-26-5-7-28-18/h1-2,9-12H,3-8H2,(H,23,24,25)
InChIKeyDHDUWXQFEYJFTD-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.97
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine (PubChem CID 10216482) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
PubChem CID10216482
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
SMILESFc1ccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1Cl
InChIInChI=1S/C20H19ClFN3O4/c21-15-9-13(1-2-16(15)22)25-20-14-10-18-19(11-17(14)23-12-24-20)29-8-6-27-4-3-26-5-7-28-18/h1-2,9-12H,3-8H2,(H,23,24,25)
InChIKeyDHDUWXQFEYJFTD-UHFFFAOYSA-N
XLogP3.97
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine with MolForge

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Related Compounds

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N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine (CID 10216482) is N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine is Fc1ccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The InChIKey is DHDUWXQFEYJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c21-15-9-13(1-2-16(15)22)25-20-14-10-18-19(11-17(14)23-12-24-20)29-8-6-27-4-3-26-5-7-28-18/h1-2,9-12H,3-8H2,(H,23,24,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine has a molecular weight of 419.84 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine is sourced from PubChem (CID 10216482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).