7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate

C16H22N4O5 — CID 22162173

IUPAC7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate
SMILESCC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21.O.O.O.O
InChIInChI=1S/C16H14N4O.4H2O/c1-16(2)10-7-12-13(8-11(10)20-15(16)21)19-14(18-12)9-3-5-17-6-4-9;;;;/h3-8H,1-2H3,(H,18,19)(H,20,21);4*1H2
InChIKeyZGKAOXGPWBKVDF-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.44
Rot. Bonds1

About 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate

7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate (PubChem CID 22162173) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate.

Molecular Properties

Compound Name7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate
PubChem CID22162173
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate
SMILESCC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21.O.O.O.O
InChIInChI=1S/C16H14N4O.4H2O/c1-16(2)10-7-12-13(8-11(10)20-15(16)21)19-14(18-12)9-3-5-17-6-4-9;;;;/h3-8H,1-2H3,(H,18,19)(H,20,21);4*1H2
InChIKeyZGKAOXGPWBKVDF-UHFFFAOYSA-N
XLogP-0.44
TPSA196.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate?
The IUPAC name of 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate (CID 22162173) is 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate.
What is the SMILES notation for 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate?
The canonical SMILES for 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate is CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21.O.O.O.O.
What is the InChIKey of 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate?
The InChIKey is ZGKAOXGPWBKVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O.4H2O/c1-16(2)10-7-12-13(8-11(10)20-15(16)21)19-14(18-12)9-3-5-17-6-4-9;;;;/h3-8H,1-2H3,(H,18,19)(H,20,21);4*1H2.
What are the key properties of 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate?
7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate has a molecular weight of 350.38 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one;tetrahydrate is sourced from PubChem (CID 22162173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).