(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C24H32Cl2FN5O4Si — CID 172632586

IUPAC(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCC[C@H](Cl)c1nc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C24H32Cl2FN5O4Si/c1-5-15(25)20-29-21(32(30-20)14-35-11-12-37(2,3)4)22(33)31-10-6-9-24(13-31)18-17(28-23(34)36-24)8-7-16(26)19(18)27/h7-8,15H,5-6,9-14H2,1-4H3,(H,28,34)/t15-,24-/m0/s1
InChIKeyPINHJHCHABDTPX-OWJWWREXSA-N
MW572.54 g/mol
LogP5.77
Rot. Bonds8

About (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 172632586) has the molecular formula C24H32Cl2FN5O4Si and a molecular weight of 572.54 g/mol. Its IUPAC name is (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID172632586
Molecular FormulaC24H32Cl2FN5O4Si
Molecular Weight572.54 g/mol
Exact Mass571.16
IUPAC Name(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCC[C@H](Cl)c1nc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C24H32Cl2FN5O4Si/c1-5-15(25)20-29-21(32(30-20)14-35-11-12-37(2,3)4)22(33)31-10-6-9-24(13-31)18-17(28-23(34)36-24)8-7-16(26)19(18)27/h7-8,15H,5-6,9-14H2,1-4H3,(H,28,34)/t15-,24-/m0/s1
InChIKeyPINHJHCHABDTPX-OWJWWREXSA-N
XLogP5.77
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 171068584
5-(1-chloropropyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 171068685
(4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370622
(4R)-6-chloro-5-fluoro-1'-[1-[(3-methylsulfonylphenyl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109308
(E)-2-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-3-ethoxyprop-2-enenitrile
CID 163370683
(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
CID 126568039
(4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370667
(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109270
(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109286
(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109241
(4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370651
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 126568158

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 172632586) is (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is CC[C@H](Cl)c1nc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is PINHJHCHABDTPX-OWJWWREXSA-N. The full InChI is InChI=1S/C24H32Cl2FN5O4Si/c1-5-15(25)20-29-21(32(30-20)14-35-11-12-37(2,3)4)22(33)31-10-6-9-24(13-31)18-17(28-23(34)36-24)8-7-16(26)19(18)27/h7-8,15H,5-6,9-14H2,1-4H3,(H,28,34)/t15-,24-/m0/s1.
What are the key properties of (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 572.54 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 172632586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).