methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H20F2N2O3 — CID 43065915

IUPACmethyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCCc3cc(F)cc(F)c32)c1C
InChIInChI=1S/C19H20F2N2O3/c1-10-16(19(25)26-3)11(2)22-17(10)15(24)9-23-6-4-5-12-7-13(20)8-14(21)18(12)23/h7-8,22H,4-6,9H2,1-3H3
InChIKeyPKRGDEQHYQDNKX-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.33
Rot. Bonds4

About methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 43065915) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID43065915
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Namemethyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCCc3cc(F)cc(F)c32)c1C
InChIInChI=1S/C19H20F2N2O3/c1-10-16(19(25)26-3)11(2)22-17(10)15(24)9-23-6-4-5-12-7-13(20)8-14(21)18(12)23/h7-8,22H,4-6,9H2,1-3H3
InChIKeyPKRGDEQHYQDNKX-UHFFFAOYSA-N
XLogP3.33
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 43065915) is methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2CCCc3cc(F)cc(F)c32)c1C.
What is the InChIKey of methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PKRGDEQHYQDNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c1-10-16(19(25)26-3)11(2)22-17(10)15(24)9-23-6-4-5-12-7-13(20)8-14(21)18(12)23/h7-8,22H,4-6,9H2,1-3H3.
What are the key properties of methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 43065915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).