(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H21Cl2FN2O — CID 133121677

IUPAC(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1c(F)ccc(Cl)c1Cl)C2
InChIInChI=1S/C17H21Cl2FN2O/c1-2-7-22-12-4-3-11(17(22)23)8-21(9-12)10-13-15(20)6-5-14(18)16(13)19/h5-6,11-12H,2-4,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyYWSCQMMMGSPSBD-NEPJUHHUSA-N
MW359.27 g/mol
LogP3.97
Rot. Bonds4

About (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133121677) has the molecular formula C17H21Cl2FN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133121677
Molecular FormulaC17H21Cl2FN2O
Molecular Weight359.27 g/mol
Exact Mass358.10
IUPAC Name(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1c(F)ccc(Cl)c1Cl)C2
InChIInChI=1S/C17H21Cl2FN2O/c1-2-7-22-12-4-3-11(17(22)23)8-21(9-12)10-13-15(20)6-5-14(18)16(13)19/h5-6,11-12H,2-4,7-10H2,1H3/t11-,12+/m1/s1
InChIKeyYWSCQMMMGSPSBD-NEPJUHHUSA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70731886
(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779972
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
(5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 97273018
(1R,5S)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115037
(1R,5S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133137605
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
2-ethyl-7-[[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 72911655

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133121677) is (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1c(F)ccc(Cl)c1Cl)C2.
What is the InChIKey of (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YWSCQMMMGSPSBD-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21Cl2FN2O/c1-2-7-22-12-4-3-11(17(22)23)8-21(9-12)10-13-15(20)6-5-14(18)16(13)19/h5-6,11-12H,2-4,7-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 359.27 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133121677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).