(5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide

C22H28Cl2FN3O2 — CID 170330209

IUPAC(5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
SMILESCN1C[C@]2(CC[C@@H](C(=O)N[C@@H](c3c(F)ccc(Cl)c3Cl)C3(C)CCCC3)C2)NC1=O
InChIInChI=1S/C22H28Cl2FN3O2/c1-21(8-3-4-9-21)18(16-15(25)6-5-14(23)17(16)24)26-19(29)13-7-10-22(11-13)12-28(2)20(30)27-22/h5-6,13,18H,3-4,7-12H2,1-2H3,(H,26,29)(H,27,30)/t13-,18+,22-/m1/s1
InChIKeyJGBDYZHODMFVEG-CBJTVTONSA-N
MW456.39 g/mol
LogP5.06
Rot. Bonds4

About (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide

(5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide (PubChem CID 170330209) has the molecular formula C22H28Cl2FN3O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
PubChem CID170330209
Molecular FormulaC22H28Cl2FN3O2
Molecular Weight456.39 g/mol
Exact Mass455.15
IUPAC Name(5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
SMILESCN1C[C@]2(CC[C@@H](C(=O)N[C@@H](c3c(F)ccc(Cl)c3Cl)C3(C)CCCC3)C2)NC1=O
InChIInChI=1S/C22H28Cl2FN3O2/c1-21(8-3-4-9-21)18(16-15(25)6-5-14(23)17(16)24)26-19(29)13-7-10-22(11-13)12-28(2)20(30)27-22/h5-6,13,18H,3-4,7-12H2,1-2H3,(H,26,29)(H,27,30)/t13-,18+,22-/m1/s1
InChIKeyJGBDYZHODMFVEG-CBJTVTONSA-N
XLogP5.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide (CID 170330209) is (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide is CN1C[C@]2(CC[C@@H](C(=O)N[C@@H](c3c(F)ccc(Cl)c3Cl)C3(C)CCCC3)C2)NC1=O.
What is the InChIKey of (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
The InChIKey is JGBDYZHODMFVEG-CBJTVTONSA-N. The full InChI is InChI=1S/C22H28Cl2FN3O2/c1-21(8-3-4-9-21)18(16-15(25)6-5-14(23)17(16)24)26-19(29)13-7-10-22(11-13)12-28(2)20(30)27-22/h5-6,13,18H,3-4,7-12H2,1-2H3,(H,26,29)(H,27,30)/t13-,18+,22-/m1/s1.
What are the key properties of (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
(5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide has a molecular weight of 456.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2-oxo-1,3-diazaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170330209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).