(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

C21H25N5O2 — CID 144646524

IUPAC(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESCc1ccc(N2CCC(=O)N3C[C@@H](Oc4cnc(C5CC5)cn4)C[C@@H]3C2)nc1
InChIInChI=1S/C21H25N5O2/c1-14-2-5-19(23-9-14)25-7-6-21(27)26-13-17(8-16(26)12-25)28-20-11-22-18(10-24-20)15-3-4-15/h2,5,9-11,15-17H,3-4,6-8,12-13H2,1H3/t16-,17+/m1/s1
InChIKeyUQZYHIMJFKURGH-SJORKVTESA-N
MW379.46 g/mol
LogP2.32
Rot. Bonds4

About (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 144646524) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
PubChem CID144646524
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESCc1ccc(N2CCC(=O)N3C[C@@H](Oc4cnc(C5CC5)cn4)C[C@@H]3C2)nc1
InChIInChI=1S/C21H25N5O2/c1-14-2-5-19(23-9-14)25-7-6-21(27)26-13-17(8-16(26)12-25)28-20-11-22-18(10-24-20)15-3-4-15/h2,5,9-11,15-17H,3-4,6-8,12-13H2,1H3/t16-,17+/m1/s1
InChIKeyUQZYHIMJFKURGH-SJORKVTESA-N
XLogP2.32
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (CID 144646524) is (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is Cc1ccc(N2CCC(=O)N3C[C@@H](Oc4cnc(C5CC5)cn4)C[C@@H]3C2)nc1.
What is the InChIKey of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The InChIKey is UQZYHIMJFKURGH-SJORKVTESA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-2-5-19(23-9-14)25-7-6-21(27)26-13-17(8-16(26)12-25)28-20-11-22-18(10-24-20)15-3-4-15/h2,5,9-11,15-17H,3-4,6-8,12-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one has a molecular weight of 379.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 144646524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).