methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate

C19H15F2N5O4 — CID 70668206

IUPACmethyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCOC(=O)C1CCc2ccccc2N1C(=O)n1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C19H15F2N5O4/c1-30-17(27)15-10-9-11-5-2-3-8-14(11)24(15)18(28)26-19(29)25(22-23-26)16-12(20)6-4-7-13(16)21/h2-8,15H,9-10H2,1H3
InChIKeyLJWQAVQQRJUVLD-UHFFFAOYSA-N
MW415.36 g/mol
LogP1.67
Rot. Bonds2

About methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate

methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 70668206) has the molecular formula C19H15F2N5O4 and a molecular weight of 415.36 g/mol. Its IUPAC name is methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID70668206
Molecular FormulaC19H15F2N5O4
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC Namemethyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCOC(=O)C1CCc2ccccc2N1C(=O)n1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C19H15F2N5O4/c1-30-17(27)15-10-9-11-5-2-3-8-14(11)24(15)18(28)26-19(29)25(22-23-26)16-12(20)6-4-7-13(16)21/h2-8,15H,9-10H2,1H3
InChIKeyLJWQAVQQRJUVLD-UHFFFAOYSA-N
XLogP1.67
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate (CID 70668206) is methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate is COC(=O)C1CCc2ccccc2N1C(=O)n1nnn(-c2c(F)cccc2F)c1=O.
What is the InChIKey of methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is LJWQAVQQRJUVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O4/c1-30-17(27)15-10-9-11-5-2-3-8-14(11)24(15)18(28)26-19(29)25(22-23-26)16-12(20)6-4-7-13(16)21/h2-8,15H,9-10H2,1H3.
What are the key properties of methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate?
methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 70668206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).