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

C20H27Cl2N3O2 — CID 44601156

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](Oc2ccc(Cl)c(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H27Cl2N3O2/c21-17-6-5-15(11-18(17)22)27-16-12-19(23-13-16)20(26)25-8-2-7-24(9-10-25)14-3-1-4-14/h5-6,11,14,16,19,23H,1-4,7-10,12-13H2/t16-,19-/m0/s1
InChIKeyMVZPTJGECHABOU-LPHOPBHVSA-N
MW412.36 g/mol
LogP3.19
Rot. Bonds4

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

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone (PubChem CID 44601156) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
PubChem CID44601156
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](Oc2ccc(Cl)c(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H27Cl2N3O2/c21-17-6-5-15(11-18(17)22)27-16-12-19(23-13-16)20(26)25-8-2-7-24(9-10-25)14-3-1-4-14/h5-6,11,14,16,19,23H,1-4,7-10,12-13H2/t16-,19-/m0/s1
InChIKeyMVZPTJGECHABOU-LPHOPBHVSA-N
XLogP3.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 91469408
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone
CID 46887923
[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125135306
(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 91603121
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119341914
[(3S)-3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[(3S)-morpholin-3-yl]methanone
CID 124697933
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone
CID 63151335
4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 22397445
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 143899512
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
CID 153458867

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone (CID 44601156) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](Oc2ccc(Cl)c(Cl)c2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is MVZPTJGECHABOU-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c21-17-6-5-15(11-18(17)22)27-16-12-19(23-13-16)20(26)25-8-2-7-24(9-10-25)14-3-1-4-14/h5-6,11,14,16,19,23H,1-4,7-10,12-13H2/t16-,19-/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 412.36 g/mol, XLogP of 3.19, 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)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44601156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).