5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide

C25H34BClFNO4 — CID 157231126

IUPAC5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H34BClFNO4/c1-14(2)8-16(11-18(30)13-29-23(31)19-12-17(27)6-7-20(19)28)26-32-22-10-15-9-21(24(15,3)4)25(22,5)33-26/h6-7,12,14-16,21-22H,8-11,13H2,1-5H3,(H,29,31)/t15-,16+,21-,22+,25-/m0/s1
InChIKeyNSZMMRFWTKPGPM-GIEZCARCSA-N
MW477.81 g/mol
LogP5.31
Rot. Bonds8

About 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide

5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide (PubChem CID 157231126) has the molecular formula C25H34BClFNO4 and a molecular weight of 477.81 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide
PubChem CID157231126
Molecular FormulaC25H34BClFNO4
Molecular Weight477.81 g/mol
Exact Mass477.23
IUPAC Name5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H34BClFNO4/c1-14(2)8-16(11-18(30)13-29-23(31)19-12-17(27)6-7-20(19)28)26-32-22-10-15-9-21(24(15,3)4)25(22,5)33-26/h6-7,12,14-16,21-22H,8-11,13H2,1-5H3,(H,29,31)/t15-,16+,21-,22+,25-/m0/s1
InChIKeyNSZMMRFWTKPGPM-GIEZCARCSA-N
XLogP5.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide with MolForge

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Related Compounds

2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide
CID 160939365
2,5-dichloro-N-[(4R)-4-[(2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159764581
N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-2,5-dichlorobenzamide
CID 159429303
CID 159998091
CID 159998091
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-[(5S,7S)-5,6,7-trimethyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]heptyl]benzamide
CID 161079016
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-[(5S,7R)-5,6,7-trimethyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]heptyl]benzamide
CID 161079014
methyl (4R,5R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-hydroxy-6-oxo-1,3,2-dioxaborinane-4-carboxylate
CID 148812758
N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-5-fluoro-2-methylbenzamide
CID 175777682
(1S,2S,6R,8S)-4-(1-chloro-1-deuterio-3-methylbutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426245
4-[4-[4-[2-[(1S,6S,8S)-4-[(4S)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162221730
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288
2,5-dichloro-N-[(4R)-4-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159630149

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide (CID 157231126) is 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide?
The InChIKey is NSZMMRFWTKPGPM-GIEZCARCSA-N. The full InChI is InChI=1S/C25H34BClFNO4/c1-14(2)8-16(11-18(30)13-29-23(31)19-12-17(27)6-7-20(19)28)26-32-22-10-15-9-21(24(15,3)4)25(22,5)33-26/h6-7,12,14-16,21-22H,8-11,13H2,1-5H3,(H,29,31)/t15-,16+,21-,22+,25-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide?
5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide has a molecular weight of 477.81 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[(4R)-6-methyl-2-oxo-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]benzamide is sourced from PubChem (CID 157231126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).