N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide

C24H28ClN5O — CID 26353213

IUPACN-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
SMILESC[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H28ClN5O/c1-18(26-23(31)12-9-19-5-3-2-4-6-19)24-28-27-22-13-14-29(15-16-30(22)24)17-20-7-10-21(25)11-8-20/h2-8,10-11,18H,9,12-17H2,1H3,(H,26,31)/t18-/m1/s1
InChIKeyGCKUVMYEOLEGOO-GOSISDBHSA-N
MW437.98 g/mol
LogP3.80
Rot. Bonds7

About N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide

N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide (PubChem CID 26353213) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
PubChem CID26353213
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC NameN-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
SMILESC[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H28ClN5O/c1-18(26-23(31)12-9-19-5-3-2-4-6-19)24-28-27-22-13-14-29(15-16-30(22)24)17-20-7-10-21(25)11-8-20/h2-8,10-11,18H,9,12-17H2,1H3,(H,26,31)/t18-/m1/s1
InChIKeyGCKUVMYEOLEGOO-GOSISDBHSA-N
XLogP3.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide with MolForge

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Related Compounds

3-phenyl-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45178339
N-[(1S)-1-[7-[(4-ethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 29086338
N-[(1R)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42452111
N-[1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 126462770
3-phenyl-N-[(1R)-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42429101
3-phenyl-N-[(1S)-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42429103
N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 45200657
N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 126464807
3-phenyl-N-[(1R)-1-[7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42451494
N-[(1S)-1-[7-(1-benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42366773
3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45211332
3-phenyl-N-[1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45203631

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide (CID 26353213) is N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide is C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
The InChIKey is GCKUVMYEOLEGOO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-18(26-23(31)12-9-19-5-3-2-4-6-19)24-28-27-22-13-14-29(15-16-30(22)24)17-20-7-10-21(25)11-8-20/h2-8,10-11,18H,9,12-17H2,1H3,(H,26,31)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide?
N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide has a molecular weight of 437.98 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 26353213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).