[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C18H26N6O3 — CID 110203934

IUPAC[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C18H26N6O3/c1-11(2)24-9-13(25)8-14(24)17-21-20-15-4-5-22(6-7-23(15)17)18(26)16-12(3)19-10-27-16/h10-11,13-14,25H,4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyWUEGWBSHTMTMDQ-KGLIPLIRSA-N
MW374.45 g/mol
LogP0.79
Rot. Bonds3

About [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 110203934) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID110203934
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C18H26N6O3/c1-11(2)24-9-13(25)8-14(24)17-21-20-15-4-5-22(6-7-23(15)17)18(26)16-12(3)19-10-27-16/h10-11,13-14,25H,4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyWUEGWBSHTMTMDQ-KGLIPLIRSA-N
XLogP0.79
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 110203934) is [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1.
What is the InChIKey of [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is WUEGWBSHTMTMDQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-11(2)24-9-13(25)8-14(24)17-21-20-15-4-5-22(6-7-23(15)17)18(26)16-12(3)19-10-27-16/h10-11,13-14,25H,4-9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 374.45 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110203934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).