(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone

C21H30FN3O2 — CID 46861747

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30FN3O2/c1-23-15-19(27-18-8-6-16(22)7-9-18)14-20(23)21(26)25-11-3-10-24(12-13-25)17-4-2-5-17/h6-9,17,19-20H,2-5,10-15H2,1H3/t19-,20+/m0/s1
InChIKeyBWOAFDUOQSWLKC-VQTJNVASSA-N
MW375.49 g/mol
LogP2.36
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 46861747) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone
PubChem CID46861747
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30FN3O2/c1-23-15-19(27-18-8-6-16(22)7-9-18)14-20(23)21(26)25-11-3-10-24(12-13-25)17-4-2-5-17/h6-9,17,19-20H,2-5,10-15H2,1H3/t19-,20+/m0/s1
InChIKeyBWOAFDUOQSWLKC-VQTJNVASSA-N
XLogP2.36
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone (CID 46861747) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone is CN1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is BWOAFDUOQSWLKC-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-23-15-19(27-18-8-6-16(22)7-9-18)14-20(23)21(26)25-11-3-10-24(12-13-25)17-4-2-5-17/h6-9,17,19-20H,2-5,10-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 375.49 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 46861747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).