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

C20H28FN3O2 — CID 46887962

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28FN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/m0/s1
InChIKeyRKXDBMQRODRNSK-RBUKOAKNSA-N
MW361.46 g/mol
LogP2.02
Rot. Bonds4

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 46887962) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID46887962
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28FN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/m0/s1
InChIKeyRKXDBMQRODRNSK-RBUKOAKNSA-N
XLogP2.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
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)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (CID 46887962) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone is O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is RKXDBMQRODRNSK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28FN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 361.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 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)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 46887962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).