2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C16H18FN3O3S — CID 131669400

IUPAC2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(C1CC1)N1Cc2cccn2CC(Oc2ncccc2F)C1
InChIInChI=1S/C16H18FN3O3S/c17-15-4-1-7-18-16(15)23-13-10-19-8-2-3-12(19)9-20(11-13)24(21,22)14-5-6-14/h1-4,7-8,13-14H,5-6,9-11H2
InChIKeyITWGJAAFEGGJSS-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.78
Rot. Bonds4

About 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 131669400) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID131669400
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(C1CC1)N1Cc2cccn2CC(Oc2ncccc2F)C1
InChIInChI=1S/C16H18FN3O3S/c17-15-4-1-7-18-16(15)23-13-10-19-8-2-3-12(19)9-20(11-13)24(21,22)14-5-6-14/h1-4,7-8,13-14H,5-6,9-11H2
InChIKeyITWGJAAFEGGJSS-UHFFFAOYSA-N
XLogP1.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155859695
[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826136
(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124782205
2-cyclopentyloxy-3-fluoropyridine
CID 126955068
(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909546
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155865599
3-fluoro-2-[(3S)-pyrrolidin-3-yl]oxypyridine
CID 94573941
5-chloro-2-(1-cyclopropylsulfonylazetidin-3-yl)oxypyridine
CID 122248574
(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909413
3-fluoro-2-pyrrolidin-3-yloxypyridine;hydrochloride
CID 86276895
2-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxy-3-methoxypyrazine
CID 91626995

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 131669400) is 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is O=S(=O)(C1CC1)N1Cc2cccn2CC(Oc2ncccc2F)C1.
What is the InChIKey of 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ITWGJAAFEGGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c17-15-4-1-7-18-16(15)23-13-10-19-8-2-3-12(19)9-20(11-13)24(21,22)14-5-6-14/h1-4,7-8,13-14H,5-6,9-11H2.
What are the key properties of 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 351.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131669400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).