N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine

C22H23ClFN5 — CID 21431363

IUPACN-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1=NN=C2CN=C(c3ccccc3Cl)c3ccc(F)cc3N2C1
InChIInChI=1S/C22H23ClFN5/c1-3-28(4-2)13-16-14-29-20-11-15(24)9-10-18(20)22(25-12-21(29)27-26-16)17-7-5-6-8-19(17)23/h5-11H,3-4,12-14H2,1-2H3
InChIKeyPFYTZEBKNNNVTD-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.25
Rot. Bonds5

About N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine

N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine (PubChem CID 21431363) has the molecular formula C22H23ClFN5 and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine
PubChem CID21431363
Molecular FormulaC22H23ClFN5
Molecular Weight411.91 g/mol
Exact Mass411.16
IUPAC NameN-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1=NN=C2CN=C(c3ccccc3Cl)c3ccc(F)cc3N2C1
InChIInChI=1S/C22H23ClFN5/c1-3-28(4-2)13-16-14-29-20-11-15(24)9-10-18(20)22(25-12-21(29)27-26-16)17-7-5-6-8-19(17)23/h5-11H,3-4,12-14H2,1-2H3
InChIKeyPFYTZEBKNNNVTD-UHFFFAOYSA-N
XLogP4.25
TPSA43.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine (CID 21431363) is N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine is CCN(CC)CC1=NN=C2CN=C(c3ccccc3Cl)c3ccc(F)cc3N2C1.
What is the InChIKey of N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine?
The InChIKey is PFYTZEBKNNNVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5/c1-3-28(4-2)13-16-14-29-20-11-15(24)9-10-18(20)22(25-12-21(29)27-26-16)17-7-5-6-8-19(17)23/h5-11H,3-4,12-14H2,1-2H3.
What are the key properties of N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine?
N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine has a molecular weight of 411.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 21431363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).