(4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride

C13H24ClF2N3O2 — CID 120954846

IUPAC(4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOCCN1CCCN(C(=O)C2CC(F)(F)CN2)CC1.Cl
InChIInChI=1S/C13H23F2N3O2.ClH/c1-20-8-7-17-3-2-4-18(6-5-17)12(19)11-9-13(14,15)10-16-11;/h11,16H,2-10H2,1H3;1H
InChIKeyNTBPCRLHSWWKBJ-UHFFFAOYSA-N
MW327.80 g/mol
LogP0.59
Rot. Bonds4

About (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride

(4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 120954846) has the molecular formula C13H24ClF2N3O2 and a molecular weight of 327.80 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID120954846
Molecular FormulaC13H24ClF2N3O2
Molecular Weight327.80 g/mol
Exact Mass327.15
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOCCN1CCCN(C(=O)C2CC(F)(F)CN2)CC1.Cl
InChIInChI=1S/C13H23F2N3O2.ClH/c1-20-8-7-17-3-2-4-18(6-5-17)12(19)11-9-13(14,15)10-16-11;/h11,16H,2-10H2,1H3;1H
InChIKeyNTBPCRLHSWWKBJ-UHFFFAOYSA-N
XLogP0.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 54874273
[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone
CID 82909244
[4-(2-methoxyethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119838561
(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120954792
(4-ethylpiperidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 114428564
[4-(2-methoxyethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838507
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119838539
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
(4,4-difluoropyrrolidin-2-yl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 77444038
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 80543262

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride (CID 120954846) is (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride is COCCN1CCCN(C(=O)C2CC(F)(F)CN2)CC1.Cl.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is NTBPCRLHSWWKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O2.ClH/c1-20-8-7-17-3-2-4-18(6-5-17)12(19)11-9-13(14,15)10-16-11;/h11,16H,2-10H2,1H3;1H.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
(4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 327.80 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120954846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).