3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide

C23H24N6O3 — CID 124864631

IUPAC3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
SMILESCC(C)c1nc(-c2ccc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n[nH]1
InChIInChI=1S/C23H24N6O3/c1-13(2)20-27-21(29-28-20)14-7-9-15(10-8-14)24-19(30)12-11-18-23(32)25-17-6-4-3-5-16(17)22(31)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,24,30)(H,25,32)(H,26,31)(H,27,28,29)/t18-/m1/s1
InChIKeyZJEOKIKYHKEHFH-GOSISDBHSA-N
MW432.48 g/mol
LogP3.06
Rot. Bonds6

About 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide (PubChem CID 124864631) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
PubChem CID124864631
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
SMILESCC(C)c1nc(-c2ccc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n[nH]1
InChIInChI=1S/C23H24N6O3/c1-13(2)20-27-21(29-28-20)14-7-9-15(10-8-14)24-19(30)12-11-18-23(32)25-17-6-4-3-5-16(17)22(31)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,24,30)(H,25,32)(H,26,31)(H,27,28,29)/t18-/m1/s1
InChIKeyZJEOKIKYHKEHFH-GOSISDBHSA-N
XLogP3.06
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide?
The IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide (CID 124864631) is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide?
The canonical SMILES for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide is CC(C)c1nc(-c2ccc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n[nH]1.
What is the InChIKey of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide?
The InChIKey is ZJEOKIKYHKEHFH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-13(2)20-27-21(29-28-20)14-7-9-15(10-8-14)24-19(30)12-11-18-23(32)25-17-6-4-3-5-16(17)22(31)26-18/h3-10,13,18H,11-12H2,1-2H3,(H,24,30)(H,25,32)(H,26,31)(H,27,28,29)/t18-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide?
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide has a molecular weight of 432.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 124864631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).