5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide

C19H27BBrClN2O4 — CID 159983780

IUPAC5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Br)ccc1Cl)B1OCCNCCO1
InChIInChI=1S/C19H27BBrClN2O4/c1-13(2)9-14(20-27-7-5-23-6-8-28-20)10-16(25)12-24-19(26)17-11-15(21)3-4-18(17)22/h3-4,11,13-14,23H,5-10,12H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyOGBOBQCZGSGGAG-CQSZACIVSA-N
MW473.60 g/mol
LogP3.33
Rot. Bonds8

About 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide

5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide (PubChem CID 159983780) has the molecular formula C19H27BBrClN2O4 and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide
PubChem CID159983780
Molecular FormulaC19H27BBrClN2O4
Molecular Weight473.60 g/mol
Exact Mass472.09
IUPAC Name5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide
SMILESCC(C)C[C@H](CC(=O)CNC(=O)c1cc(Br)ccc1Cl)B1OCCNCCO1
InChIInChI=1S/C19H27BBrClN2O4/c1-13(2)9-14(20-27-7-5-23-6-8-28-20)10-16(25)12-24-19(26)17-11-15(21)3-4-18(17)22/h3-4,11,13-14,23H,5-10,12H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyOGBOBQCZGSGGAG-CQSZACIVSA-N
XLogP3.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 158628382
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-(4-oxo-1,3,6,2-dioxathiaborocan-2-yl)heptyl]benzamide
CID 162240363
2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402645
2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402744
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
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)-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
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-[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-[(4R)-4-(3,3-dimethylbutanoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159630149
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide (CID 159983780) is 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Br)ccc1Cl)B1OCCNCCO1.
What is the InChIKey of 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide?
The InChIKey is OGBOBQCZGSGGAG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27BBrClN2O4/c1-13(2)9-14(20-27-7-5-23-6-8-28-20)10-16(25)12-24-19(26)17-11-15(21)3-4-18(17)22/h3-4,11,13-14,23H,5-10,12H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide?
5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(4R)-4-(1,3,6,2-dioxazaborocan-2-yl)-6-methyl-2-oxoheptyl]benzamide is sourced from PubChem (CID 159983780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).