1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone

C16H23ClN4O — CID 49222285

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCN3CCCC3C2)n1
InChIInChI=1S/C16H23ClN4O/c1-11(2)15-18-9-13(17)14(19-15)16(22)21-8-4-7-20-6-3-5-12(20)10-21/h9,11-12H,3-8,10H2,1-2H3
InChIKeyKRRGOUCDEZDJGB-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.56
Rot. Bonds2

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 49222285) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID49222285
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCN3CCCC3C2)n1
InChIInChI=1S/C16H23ClN4O/c1-11(2)15-18-9-13(17)14(19-15)16(22)21-8-4-7-20-6-3-5-12(20)10-21/h9,11-12H,3-8,10H2,1-2H3
InChIKeyKRRGOUCDEZDJGB-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone (CID 49222285) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1ncc(Cl)c(C(=O)N2CCCN3CCCC3C2)n1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is KRRGOUCDEZDJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O/c1-11(2)15-18-9-13(17)14(19-15)16(22)21-8-4-7-20-6-3-5-12(20)10-21/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 322.84 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 49222285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).