(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

C21H30FN3O — CID 46887701

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Cc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30FN3O/c22-18-5-1-4-16(13-18)12-17-14-20(23-15-17)21(26)25-9-3-8-24(10-11-25)19-6-2-7-19/h1,4-5,13,17,19-20,23H,2-3,6-12,14-15H2/t17-,20+/m0/s1
InChIKeyQSJOFQBHXFPOPW-FXAWDEMLSA-N
MW359.49 g/mol
LogP2.43
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (PubChem CID 46887701) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
PubChem CID46887701
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Cc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30FN3O/c22-18-5-1-4-16(13-18)12-17-14-20(23-15-17)21(26)25-9-3-8-24(10-11-25)19-6-2-7-19/h1,4-5,13,17,19-20,23H,2-3,6-12,14-15H2/t17-,20+/m0/s1
InChIKeyQSJOFQBHXFPOPW-FXAWDEMLSA-N
XLogP2.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (CID 46887701) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is O=C([C@H]1C[C@H](Cc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The InChIKey is QSJOFQBHXFPOPW-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H30FN3O/c22-18-5-1-4-16(13-18)12-17-14-20(23-15-17)21(26)25-9-3-8-24(10-11-25)19-6-2-7-19/h1,4-5,13,17,19-20,23H,2-3,6-12,14-15H2/t17-,20+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone has a molecular weight of 359.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 46887701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).