3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

C18H20FN5O2 — CID 91781363

IUPAC3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESO=C(CCc1nc2ccc(F)cc2[nH]1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C18H20FN5O2/c19-12-2-3-15-16(8-12)21-17(20-15)4-5-18(26)23-6-1-7-24-14(10-23)9-13(11-25)22-24/h2-3,8-9,25H,1,4-7,10-11H2,(H,20,21)
InChIKeyBTVHUZXXJAUOLY-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.76
Rot. Bonds4

About 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (PubChem CID 91781363) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
PubChem CID91781363
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESO=C(CCc1nc2ccc(F)cc2[nH]1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C18H20FN5O2/c19-12-2-3-15-16(8-12)21-17(20-15)4-5-18(26)23-6-1-7-24-14(10-23)9-13(11-25)22-24/h2-3,8-9,25H,1,4-7,10-11H2,(H,20,21)
InChIKeyBTVHUZXXJAUOLY-UHFFFAOYSA-N
XLogP1.76
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (CID 91781363) is 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.
What is the SMILES notation for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The canonical SMILES for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is O=C(CCc1nc2ccc(F)cc2[nH]1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The InChIKey is BTVHUZXXJAUOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-12-2-3-15-16(8-12)21-17(20-15)4-5-18(26)23-6-1-7-24-14(10-23)9-13(11-25)22-24/h2-3,8-9,25H,1,4-7,10-11H2,(H,20,21).
What are the key properties of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one has a molecular weight of 357.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is sourced from PubChem (CID 91781363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).