(3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone

C18H23F2N3O2 — CID 131691207

IUPAC(3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone
SMILESO=C(c1ccc2n1CCN(C(=O)C1CC(F)(F)C1)CC2)N1CCCC1
InChIInChI=1S/C18H23F2N3O2/c19-18(20)11-13(12-18)16(24)22-8-5-14-3-4-15(23(14)10-9-22)17(25)21-6-1-2-7-21/h3-4,13H,1-2,5-12H2
InChIKeyLNKXELFEFCZJBO-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.15
Rot. Bonds2

About (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone

(3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone (PubChem CID 131691207) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone
PubChem CID131691207
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone
SMILESO=C(c1ccc2n1CCN(C(=O)C1CC(F)(F)C1)CC2)N1CCCC1
InChIInChI=1S/C18H23F2N3O2/c19-18(20)11-13(12-18)16(24)22-8-5-14-3-4-15(23(14)10-9-22)17(25)21-6-1-2-7-21/h3-4,13H,1-2,5-12H2
InChIKeyLNKXELFEFCZJBO-UHFFFAOYSA-N
XLogP2.15
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone with MolForge

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Related Compounds

(3,3-difluorocyclobutyl)-piperidin-1-ylmethanone
CID 131196465
N-cyclopropyl-3-(3-hydroxycyclobutanecarbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide
CID 131688992
(3,3-difluorocyclobutyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 154853506
6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid
CID 82409594
[(3S)-3-aminopiperidin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 166595294
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696931
[3-(aminomethyl)piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 166595296
1-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3-pyrazol-1-ylpiperidine-3-carboxamide
CID 155879589
[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 155261572
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone (CID 131691207) is (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone is O=C(c1ccc2n1CCN(C(=O)C1CC(F)(F)C1)CC2)N1CCCC1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone?
The InChIKey is LNKXELFEFCZJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c19-18(20)11-13(12-18)16(24)22-8-5-14-3-4-15(23(14)10-9-22)17(25)21-6-1-2-7-21/h3-4,13H,1-2,5-12H2.
What are the key properties of (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone?
(3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone has a molecular weight of 351.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[7-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepin-3-yl]methanone is sourced from PubChem (CID 131691207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).