[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone

C18H21FN4O2 — CID 131643588

IUPAC[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1Cc2ccnn2CC(COCC2CC2)C1
InChIInChI=1S/C18H21FN4O2/c19-17-7-20-5-4-16(17)18(24)22-8-14(12-25-11-13-1-2-13)9-23-15(10-22)3-6-21-23/h3-7,13-14H,1-2,8-12H2
InChIKeyONBKPVKJCONVNL-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.12
Rot. Bonds5

About [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone

[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 131643588) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID131643588
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1Cc2ccnn2CC(COCC2CC2)C1
InChIInChI=1S/C18H21FN4O2/c19-17-7-20-5-4-16(17)18(24)22-8-14(12-25-11-13-1-2-13)9-23-15(10-22)3-6-21-23/h3-7,13-14H,1-2,8-12H2
InChIKeyONBKPVKJCONVNL-UHFFFAOYSA-N
XLogP2.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone (CID 131643588) is [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)N1Cc2ccnn2CC(COCC2CC2)C1.
What is the InChIKey of [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is ONBKPVKJCONVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-17-7-20-5-4-16(17)18(24)22-8-14(12-25-11-13-1-2-13)9-23-15(10-22)3-6-21-23/h3-7,13-14H,1-2,8-12H2.
What are the key properties of [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone?
[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 344.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 131643588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).