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

C34H46BFN2O4 — CID 175777682

IUPACN-[[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
SMILESCc1ccc(F)cc1C(=O)NCC1CC(Cc2ccccc2)ON1[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C34H46BFN2O4/c1-21(2)14-31(35-40-30-17-24-16-29(33(24,4)5)34(30,6)42-35)38-26(19-27(41-38)15-23-10-8-7-9-11-23)20-37-32(39)28-18-25(36)13-12-22(28)3/h7-13,18,21,24,26-27,29-31H,14-17,19-20H2,1-6H3,(H,37,39)/t24-,26?,27?,29-,30+,31-,34-/m0/s1
InChIKeyOHGGEANYTKIKTQ-JHNAWSCBSA-N
MW576.56 g/mol
LogP6.16
Rot. Bonds9

About 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

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 (PubChem CID 175777682) has the molecular formula C34H46BFN2O4 and a molecular weight of 576.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID175777682
Molecular FormulaC34H46BFN2O4
Molecular Weight576.56 g/mol
Exact Mass576.35
IUPAC NameN-[[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
SMILESCc1ccc(F)cc1C(=O)NCC1CC(Cc2ccccc2)ON1[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C34H46BFN2O4/c1-21(2)14-31(35-40-30-17-24-16-29(33(24,4)5)34(30,6)42-35)38-26(19-27(41-38)15-23-10-8-7-9-11-23)20-37-32(39)28-18-25(36)13-12-22(28)3/h7-13,18,21,24,26-27,29-31H,14-17,19-20H2,1-6H3,(H,37,39)/t24-,26?,27?,29-,30+,31-,34-/m0/s1
InChIKeyOHGGEANYTKIKTQ-JHNAWSCBSA-N
XLogP6.16
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(F)cc1C(=O)NCC1CC(Cc2ccccc2)ON1[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 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?
The InChIKey is OHGGEANYTKIKTQ-JHNAWSCBSA-N. The full InChI is InChI=1S/C34H46BFN2O4/c1-21(2)14-31(35-40-30-17-24-16-29(33(24,4)5)34(30,6)42-35)38-26(19-27(41-38)15-23-10-8-7-9-11-23)20-37-32(39)28-18-25(36)13-12-22(28)3/h7-13,18,21,24,26-27,29-31H,14-17,19-20H2,1-6H3,(H,37,39)/t24-,26?,27?,29-,30+,31-,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.56 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175777682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).