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

C19H25N5O3 — CID 110203965

IUPAC[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-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)n2CC1
InChIInChI=1S/C19H25N5O3/c1-22-12-13(25)11-15(22)18-21-20-17-7-8-23(9-10-24(17)18)19(26)14-5-3-4-6-16(14)27-2/h3-6,13,15,25H,7-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyXIJXJQPBWJBUOB-HIFRSBDPSA-N
MW371.44 g/mol
LogP0.72
Rot. Bonds3

About [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-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-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methoxyphenyl)methanone (PubChem CID 110203965) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-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-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methoxyphenyl)methanone
PubChem CID110203965
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-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)n2CC1
InChIInChI=1S/C19H25N5O3/c1-22-12-13(25)11-15(22)18-21-20-17-7-8-23(9-10-24(17)18)19(26)14-5-3-4-6-16(14)27-2/h3-6,13,15,25H,7-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyXIJXJQPBWJBUOB-HIFRSBDPSA-N
XLogP0.72
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.72
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-methylpyrrolidin-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-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methoxyphenyl)methanone (CID 110203965) is [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-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)n2CC1.
What is the InChIKey of [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-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 XIJXJQPBWJBUOB-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-22-12-13(25)11-15(22)18-21-20-17-7-8-23(9-10-24(17)18)19(26)14-5-3-4-6-16(14)27-2/h3-6,13,15,25H,7-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-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-methylpyrrolidin-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 371.44 g/mol, XLogP of 0.72, 3 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-methylpyrrolidin-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 110203965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).