methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate

C15H19ClFNO3 — CID 171788123

IUPACmethyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1N(CCC(C)C)CCO2
InChIInChI=1S/C15H19ClFNO3/c1-9(2)4-5-18-6-7-21-11-8-10(16)13(17)12(14(11)18)15(19)20-3/h8-9H,4-7H2,1-3H3
InChIKeyZROZGVZFKWXBIN-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.51
Rot. Bonds4

About methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate

methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate (PubChem CID 171788123) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate
PubChem CID171788123
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Namemethyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1N(CCC(C)C)CCO2
InChIInChI=1S/C15H19ClFNO3/c1-9(2)4-5-18-6-7-21-11-8-10(16)13(17)12(14(11)18)15(19)20-3/h8-9H,4-7H2,1-3H3
InChIKeyZROZGVZFKWXBIN-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate (CID 171788123) is methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate is COC(=O)c1c(F)c(Cl)cc2c1N(CCC(C)C)CCO2.
What is the InChIKey of methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The InChIKey is ZROZGVZFKWXBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-9(2)4-5-18-6-7-21-11-8-10(16)13(17)12(14(11)18)15(19)20-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate has a molecular weight of 315.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-6-fluoro-4-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 171788123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).