(3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C19H22FN3O2 — CID 131693556

IUPAC(3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESO=C(C1CC(F)C1)N1Cc2cccn2CC(OCc2ccccn2)C1
InChIInChI=1S/C19H22FN3O2/c20-15-8-14(9-15)19(24)23-10-17-5-3-7-22(17)11-18(12-23)25-13-16-4-1-2-6-21-16/h1-7,14-15,18H,8-13H2
InChIKeyPQPRAODJBPPITC-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.56
Rot. Bonds4

About (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

(3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 131693556) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name(3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
PubChem CID131693556
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESO=C(C1CC(F)C1)N1Cc2cccn2CC(OCc2ccccn2)C1
InChIInChI=1S/C19H22FN3O2/c20-15-8-14(9-15)19(24)23-10-17-5-3-7-22(17)11-18(12-23)25-13-16-4-1-2-6-21-16/h1-7,14-15,18H,8-13H2
InChIKeyPQPRAODJBPPITC-UHFFFAOYSA-N
XLogP2.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 131693556) is (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is O=C(C1CC(F)C1)N1Cc2cccn2CC(OCc2ccccn2)C1.
What is the InChIKey of (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The InChIKey is PQPRAODJBPPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-15-8-14(9-15)19(24)23-10-17-5-3-7-22(17)11-18(12-23)25-13-16-4-1-2-6-21-16/h1-7,14-15,18H,8-13H2.
What are the key properties of (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
(3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 343.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 131693556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).