2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C23H27ClN6O2 — CID 71291115

IUPAC2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCN)ccc2N2C1=NNC2C
InChIInChI=1S/C23H27ClN6O2/c1-3-26-21(31)13-19-23-29-28-14(2)30(23)20-9-8-17(32-11-10-25)12-18(20)22(27-19)15-4-6-16(24)7-5-15/h4-9,12,14,19,28H,3,10-11,13,25H2,1-2H3,(H,26,31)/t14?,19-/m0/s1
InChIKeyIOIRVKIDRVJING-PKDNWHCCSA-N
MW454.96 g/mol
LogP2.49
Rot. Bonds7

About 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 71291115) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
PubChem CID71291115
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCN)ccc2N2C1=NNC2C
InChIInChI=1S/C23H27ClN6O2/c1-3-26-21(31)13-19-23-29-28-14(2)30(23)20-9-8-17(32-11-10-25)12-18(20)22(27-19)15-4-6-16(24)7-5-15/h4-9,12,14,19,28H,3,10-11,13,25H2,1-2H3,(H,26,31)/t14?,19-/m0/s1
InChIKeyIOIRVKIDRVJING-PKDNWHCCSA-N
XLogP2.49
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 71291115) is 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCN)ccc2N2C1=NNC2C.
What is the InChIKey of 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
The InChIKey is IOIRVKIDRVJING-PKDNWHCCSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-3-26-21(31)13-19-23-29-28-14(2)30(23)20-9-8-17(32-11-10-25)12-18(20)22(27-19)15-4-6-16(24)7-5-15/h4-9,12,14,19,28H,3,10-11,13,25H2,1-2H3,(H,26,31)/t14?,19-/m0/s1.
What are the key properties of 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 454.96 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-8-(2-aminoethoxy)-6-(4-chlorophenyl)-1-methyl-2,4-dihydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 71291115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).