(2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one

C16H22N4O — CID 95721903

IUPAC(2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one
SMILESCCC[C@@H](C(=O)N1CCCn2cncc2C1)n1cccc1
InChIInChI=1S/C16H22N4O/c1-2-6-15(18-7-3-4-8-18)16(21)19-9-5-10-20-13-17-11-14(20)12-19/h3-4,7-8,11,13,15H,2,5-6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyGVUMPAJOOZVWGR-HNNXBMFYSA-N
MW286.38 g/mol
LogP2.46
Rot. Bonds4

About (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one

(2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one (PubChem CID 95721903) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one
PubChem CID95721903
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one
SMILESCCC[C@@H](C(=O)N1CCCn2cncc2C1)n1cccc1
InChIInChI=1S/C16H22N4O/c1-2-6-15(18-7-3-4-8-18)16(21)19-9-5-10-20-13-17-11-14(20)12-19/h3-4,7-8,11,13,15H,2,5-6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyGVUMPAJOOZVWGR-HNNXBMFYSA-N
XLogP2.46
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one?
The IUPAC name of (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one (CID 95721903) is (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one.
What is the SMILES notation for (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one?
The canonical SMILES for (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one is CCC[C@@H](C(=O)N1CCCn2cncc2C1)n1cccc1.
What is the InChIKey of (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one?
The InChIKey is GVUMPAJOOZVWGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-2-6-15(18-7-3-4-8-18)16(21)19-9-5-10-20-13-17-11-14(20)12-19/h3-4,7-8,11,13,15H,2,5-6,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one?
(2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyrrol-1-yl-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pentan-1-one is sourced from PubChem (CID 95721903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).