methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate

C24H23FN2O4 — CID 71185985

IUPACmethyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccc(C(=O)N3CCOCC3)c3c(F)cccc23)c1
InChIInChI=1S/C24H23FN2O4/c1-15-6-7-16(24(29)30-2)14-21(15)26-20-9-8-18(22-17(20)4-3-5-19(22)25)23(28)27-10-12-31-13-11-27/h3-9,14,26H,10-13H2,1-2H3
InChIKeyJBRUKCNIIDLSNL-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.29
Rot. Bonds4

About methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate

methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate (PubChem CID 71185985) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate
PubChem CID71185985
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Namemethyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccc(C(=O)N3CCOCC3)c3c(F)cccc23)c1
InChIInChI=1S/C24H23FN2O4/c1-15-6-7-16(24(29)30-2)14-21(15)26-20-9-8-18(22-17(20)4-3-5-19(22)25)23(28)27-10-12-31-13-11-27/h3-9,14,26H,10-13H2,1-2H3
InChIKeyJBRUKCNIIDLSNL-UHFFFAOYSA-N
XLogP4.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate (CID 71185985) is methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(Nc2ccc(C(=O)N3CCOCC3)c3c(F)cccc23)c1.
What is the InChIKey of methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate?
The InChIKey is JBRUKCNIIDLSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-15-6-7-16(24(29)30-2)14-21(15)26-20-9-8-18(22-17(20)4-3-5-19(22)25)23(28)27-10-12-31-13-11-27/h3-9,14,26H,10-13H2,1-2H3.
What are the key properties of methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate?
methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate has a molecular weight of 422.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate is sourced from PubChem (CID 71185985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).