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

C25H34BCl2NO4 — CID 160939365

IUPAC2,5-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
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C25H34BCl2NO4/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
InChIKeyNWECHKLCBBTJGN-QNGQWBDISA-N
MW494.27 g/mol
LogP5.83
Rot. Bonds8

About 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

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 (PubChem CID 160939365) has the molecular formula C25H34BCl2NO4 and a molecular weight of 494.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID160939365
Molecular FormulaC25H34BCl2NO4
Molecular Weight494.27 g/mol
Exact Mass493.20
IUPAC Name2,5-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
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C25H34BCl2NO4/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
InChIKeyNWECHKLCBBTJGN-QNGQWBDISA-N
XLogP5.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.27
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
CID 159998091
CID 159998091
2-[2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(2-hydroxyprop-2-enyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 157152029
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
2-[4-(carboxymethyl)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-oxooxaborolan-4-yl]acetic acid
CID 147503907
2,5-dichloro-N-[(4R)-4-[(5R,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159555630
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-(4-oxo-1,3,6,2-dioxathiaborocan-2-yl)heptyl]benzamide
CID 162240363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(C)O1.
What is the InChIKey of 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?
The InChIKey is NWECHKLCBBTJGN-QNGQWBDISA-N. The full InChI is InChI=1S/C25H34BCl2NO4/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 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?
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 has a molecular weight of 494.27 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160939365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).