[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]-(2-methoxyphenyl)methanone

C21H29N5O3 — CID 110203918

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]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C21H29N5O3/c1-14(2)26-13-15(27)12-17(26)20-23-22-19-8-9-24(10-11-25(19)20)21(28)16-6-4-5-7-18(16)29-3/h4-7,14-15,17,27H,8-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyWPBXIFHXYUHZOQ-WBVHZDCISA-N
MW399.50 g/mol
LogP1.50
Rot. Bonds4

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]-(2-methoxyphenyl)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]-(2-methoxyphenyl)methanone (PubChem CID 110203918) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 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]-(2-methoxyphenyl)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]-(2-methoxyphenyl)methanone
PubChem CID110203918
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
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]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C21H29N5O3/c1-14(2)26-13-15(27)12-17(26)20-23-22-19-8-9-24(10-11-25(19)20)21(28)16-6-4-5-7-18(16)29-3/h4-7,14-15,17,27H,8-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyWPBXIFHXYUHZOQ-WBVHZDCISA-N
XLogP1.50
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-(2-methoxyphenyl)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]-(2-methoxyphenyl)methanone (CID 110203918) 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]-(2-methoxyphenyl)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]-(2-methoxyphenyl)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]-(2-methoxyphenyl)methanone is COc1ccccc1C(=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]-(2-methoxyphenyl)methanone?
The InChIKey is WPBXIFHXYUHZOQ-WBVHZDCISA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14(2)26-13-15(27)12-17(26)20-23-22-19-8-9-24(10-11-25(19)20)21(28)16-6-4-5-7-18(16)29-3/h4-7,14-15,17,27H,8-13H2,1-3H3/t15-,17+/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]-(2-methoxyphenyl)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]-(2-methoxyphenyl)methanone has a molecular weight of 399.50 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 110203918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).