ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H31ClN2O4 — CID 68588042

IUPACethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c(c1Cl)NCCO2
InChIInChI=1S/C27H31ClN2O4/c1-7-32-26(31)25(34-27(4,5)6)21-15(2)14-19-17(9-8-16(3)30-19)22(21)18-10-11-20-24(23(18)28)29-12-13-33-20/h8-11,14,25,29H,7,12-13H2,1-6H3/t25-/m0/s1
InChIKeyKVKTUZWUDICMCK-VWLOTQADSA-N
MW483.01 g/mol
LogP6.40
Rot. Bonds5

About ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 68588042) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID68588042
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Nameethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c(c1Cl)NCCO2
InChIInChI=1S/C27H31ClN2O4/c1-7-32-26(31)25(34-27(4,5)6)21-15(2)14-19-17(9-8-16(3)30-19)22(21)18-10-11-20-24(23(18)28)29-12-13-33-20/h8-11,14,25,29H,7,12-13H2,1-6H3/t25-/m0/s1
InChIKeyKVKTUZWUDICMCK-VWLOTQADSA-N
XLogP6.40
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 68588042) is ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c(c1Cl)NCCO2.
What is the InChIKey of ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KVKTUZWUDICMCK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-7-32-26(31)25(34-27(4,5)6)21-15(2)14-19-17(9-8-16(3)30-19)22(21)18-10-11-20-24(23(18)28)29-12-13-33-20/h8-11,14,25,29H,7,12-13H2,1-6H3/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 483.01 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 68588042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).