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

C19H27ClFN3O2 — CID 70759657

IUPAC(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCCN(C[C@@H]2CN(C(=O)c3cccc(Cl)c3F)C[C@@H]2CO)CC1
InChIInChI=1S/C19H27ClFN3O2/c1-22-6-3-7-23(9-8-22)10-14-11-24(12-15(14)13-25)19(26)16-4-2-5-17(20)18(16)21/h2,4-5,14-15,25H,3,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyNYQYQFRJQXJVQG-HUUCEWRRSA-N
MW383.90 g/mol
LogP1.80
Rot. Bonds4

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

(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 70759657) has the molecular formula C19H27ClFN3O2 and a molecular weight of 383.90 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID70759657
Molecular FormulaC19H27ClFN3O2
Molecular Weight383.90 g/mol
Exact Mass383.18
IUPAC Name(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCCN(C[C@@H]2CN(C(=O)c3cccc(Cl)c3F)C[C@@H]2CO)CC1
InChIInChI=1S/C19H27ClFN3O2/c1-22-6-3-7-23(9-8-22)10-14-11-24(12-15(14)13-25)19(26)16-4-2-5-17(20)18(16)21/h2,4-5,14-15,25H,3,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyNYQYQFRJQXJVQG-HUUCEWRRSA-N
XLogP1.80
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 70713744
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
(2,6-difluoro-3-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70720540
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 78084944
[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156605951
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 70736275
(3-ethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70777017
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 133116434
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70705274

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 70759657) is (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is CN1CCCN(C[C@@H]2CN(C(=O)c3cccc(Cl)c3F)C[C@@H]2CO)CC1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NYQYQFRJQXJVQG-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H27ClFN3O2/c1-22-6-3-7-23(9-8-22)10-14-11-24(12-15(14)13-25)19(26)16-4-2-5-17(20)18(16)21/h2,4-5,14-15,25H,3,6-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 383.90 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70759657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).