(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H19FN4O2 — CID 97463457

IUPAC(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESC=CCOC[C@H]1CN(C(=O)c2ccncc2F)Cc2ccnn2C1
InChIInChI=1S/C17H19FN4O2/c1-2-7-24-12-13-9-21(11-14-3-6-20-22(14)10-13)17(23)15-4-5-19-8-16(15)18/h2-6,8,13H,1,7,9-12H2/t13-/m0/s1
InChIKeySIXZVSSXPJHZCT-ZDUSSCGKSA-N
MW330.36 g/mol
LogP1.89
Rot. Bonds5

About (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 97463457) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID97463457
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESC=CCOC[C@H]1CN(C(=O)c2ccncc2F)Cc2ccnn2C1
InChIInChI=1S/C17H19FN4O2/c1-2-7-24-12-13-9-21(11-14-3-6-20-22(14)10-13)17(23)15-4-5-19-8-16(15)18/h2-6,8,13H,1,7,9-12H2/t13-/m0/s1
InChIKeySIXZVSSXPJHZCT-ZDUSSCGKSA-N
XLogP1.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(7R)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97463454
[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone
CID 131659174
1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
[(7S)-7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97463361
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
(7R)-N-propan-2-yl-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 97463575
2-ethoxy-1-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463554
(7S)-5-[(1-methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463430
cyclopent-3-en-1-yl-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97463557
[3-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64955803
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646200
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 114801323

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 97463457) is (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is C=CCOC[C@H]1CN(C(=O)c2ccncc2F)Cc2ccnn2C1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is SIXZVSSXPJHZCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-2-7-24-12-13-9-21(11-14-3-6-20-22(14)10-13)17(23)15-4-5-19-8-16(15)18/h2-6,8,13H,1,7,9-12H2/t13-/m0/s1.
What are the key properties of (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 330.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 97463457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).