N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

C30H41ClFN5O4Si — CID 150383015

IUPACN-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2c(Cl)nc(-c3ccccc3F)n2COCC[Si](C)(C)C)C1
InChIInChI=1S/C30H41ClFN5O4Si/c1-36-18-21(19-36)30(39)33-25(12-6-5-7-13-26(38)24-14-15-41-35-24)27-28(31)34-29(22-10-8-9-11-23(22)32)37(27)20-40-16-17-42(2,3)4/h8-11,14-15,21,25H,5-7,12-13,16-20H2,1-4H3,(H,33,39)/t25-/m0/s1
InChIKeyHACZXGUAIAOELA-VWLOTQADSA-N
MW618.23 g/mol
LogP6.20
Rot. Bonds16

About N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 150383015) has the molecular formula C30H41ClFN5O4Si and a molecular weight of 618.23 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
PubChem CID150383015
Molecular FormulaC30H41ClFN5O4Si
Molecular Weight618.23 g/mol
Exact Mass617.26
IUPAC NameN-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2c(Cl)nc(-c3ccccc3F)n2COCC[Si](C)(C)C)C1
InChIInChI=1S/C30H41ClFN5O4Si/c1-36-18-21(19-36)30(39)33-25(12-6-5-7-13-26(38)24-14-15-41-35-24)27-28(31)34-29(22-10-8-9-11-23(22)32)37(27)20-40-16-17-42(2,3)4/h8-11,14-15,21,25H,5-7,12-13,16-20H2,1-4H3,(H,33,39)/t25-/m0/s1
InChIKeyHACZXGUAIAOELA-VWLOTQADSA-N
XLogP6.20
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.23
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 150383015) is N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2c(Cl)nc(-c3ccccc3F)n2COCC[Si](C)(C)C)C1.
What is the InChIKey of N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is HACZXGUAIAOELA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H41ClFN5O4Si/c1-36-18-21(19-36)30(39)33-25(12-6-5-7-13-26(38)24-14-15-41-35-24)27-28(31)34-29(22-10-8-9-11-23(22)32)37(27)20-40-16-17-42(2,3)4/h8-11,14-15,21,25H,5-7,12-13,16-20H2,1-4H3,(H,33,39)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 618.23 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-2-(2-fluorophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 150383015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).