(7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C29H34ClF2N3O3 — CID 146350033

IUPAC(7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCCN(C)C(=O)[C@]2(O)c3ccccc3C2(F)F)cc1Cl
InChIInChI=1S/C29H34ClF2N3O3/c1-33(2)25(36)21-11-10-20(17-24(21)30)35-15-12-27(13-16-35)18-19(27)7-6-14-34(3)26(37)28(38)22-8-4-5-9-23(22)29(28,31)32/h4-5,8-11,17,19,38H,6-7,12-16,18H2,1-3H3/t19?,28-/m1/s1
InChIKeyFUAGKTQUBRAKIQ-FYJJZCTHSA-N
MW546.06 g/mol
LogP4.88
Rot. Bonds7

About (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

(7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 146350033) has the molecular formula C29H34ClF2N3O3 and a molecular weight of 546.06 g/mol. Its IUPAC name is (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound Name(7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID146350033
Molecular FormulaC29H34ClF2N3O3
Molecular Weight546.06 g/mol
Exact Mass545.23
IUPAC Name(7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCCN(C)C(=O)[C@]2(O)c3ccccc3C2(F)F)cc1Cl
InChIInChI=1S/C29H34ClF2N3O3/c1-33(2)25(36)21-11-10-20(17-24(21)30)35-15-12-27(13-16-35)18-19(27)7-6-14-34(3)26(37)28(38)22-8-4-5-9-23(22)29(28,31)32/h4-5,8-11,17,19,38H,6-7,12-16,18H2,1-3H3/t19?,28-/m1/s1
InChIKeyFUAGKTQUBRAKIQ-FYJJZCTHSA-N
XLogP4.88
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

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Related Compounds

2-chloro-N,N-dimethyl-4-[2-[2-[methyl-(3,3,3-trifluoro-2-phenylpropanoyl)amino]ethyl]-6-azaspiro[2.5]octan-6-yl]benzamide
CID 142321244
2-chloro-N,N-dimethyl-4-[2-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]-6-azaspiro[2.5]octan-6-yl]benzamide
CID 142321385
2-chloro-4-[4-fluoro-4-[3-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]propyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 146316235
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-6-azaspiro[2.5]octan-2-yl]propyl]benzamide
CID 142325113
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-6-azaspiro[2.5]octan-2-yl]propylamino]benzamide
CID 134442256
2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide
CID 157130819
2-chloro-N,N-dimethyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]benzamide
CID 142321397
2-chloro-N,N-dimethyl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 134437300
2-chloro-4-[(2R)-2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-6-azaspiro[2.5]octan-6-yl]-N-propan-2-ylbenzamide
CID 146316259
2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide
CID 142321052
benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129188995
4-[3-[(2S)-6-azaspiro[2.5]octan-2-yl]propoxy]-2-chloro-N,N-dimethylbenzamide
CID 134434143

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 146350033) is (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CN(C)C(=O)c1ccc(N2CCC3(CC2)CC3CCCN(C)C(=O)[C@]2(O)c3ccccc3C2(F)F)cc1Cl.
What is the InChIKey of (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is FUAGKTQUBRAKIQ-FYJJZCTHSA-N. The full InChI is InChI=1S/C29H34ClF2N3O3/c1-33(2)25(36)21-11-10-20(17-24(21)30)35-15-12-27(13-16-35)18-19(27)7-6-14-34(3)26(37)28(38)22-8-4-5-9-23(22)29(28,31)32/h4-5,8-11,17,19,38H,6-7,12-16,18H2,1-3H3/t19?,28-/m1/s1.
What are the key properties of (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
(7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 546.06 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 146350033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).