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

C23H32FN3O2 — CID 46888036

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CC1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C23H32FN3O2/c24-17-5-9-20(10-6-17)29-21-15-22(27(16-21)19-7-8-19)23(28)26-12-2-11-25(13-14-26)18-3-1-4-18/h5-6,9-10,18-19,21-22H,1-4,7-8,11-16H2/t21-,22+/m0/s1
InChIKeyYLBUKTCCOHHXIG-FCHUYYIVSA-N
MW401.53 g/mol
LogP2.90
Rot. Bonds5

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 46888036) has the molecular formula C23H32FN3O2 and a molecular weight of 401.53 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID46888036
Molecular FormulaC23H32FN3O2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CC1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C23H32FN3O2/c24-17-5-9-20(10-6-17)29-21-15-22(27(16-21)19-7-8-19)23(28)26-12-2-11-25(13-14-26)18-3-1-4-18/h5-6,9-10,18-19,21-22H,1-4,7-8,11-16H2/t21-,22+/m0/s1
InChIKeyYLBUKTCCOHHXIG-FCHUYYIVSA-N
XLogP2.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.90
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)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (CID 46888036) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CC1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is YLBUKTCCOHHXIG-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H32FN3O2/c24-17-5-9-20(10-6-17)29-21-15-22(27(16-21)19-7-8-19)23(28)26-12-2-11-25(13-14-26)18-3-1-4-18/h5-6,9-10,18-19,21-22H,1-4,7-8,11-16H2/t21-,22+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 401.53 g/mol, XLogP of 2.90, 5 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)-1-cyclopropyl-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 46888036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).