7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione

C18H14F2N4O3 — CID 154840042

IUPAC7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(C(=O)N2CCc3c(F)cc(F)cc3C2)nc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H14F2N4O3/c1-8-4-13(21-15-14(8)16(25)23-18(27)22-15)17(26)24-3-2-11-9(7-24)5-10(19)6-12(11)20/h4-6H,2-3,7H2,1H3,(H2,21,22,23,25,27)
InChIKeyIHRMUZHYQMOFCS-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.40
Rot. Bonds1

About 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione

7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 154840042) has the molecular formula C18H14F2N4O3 and a molecular weight of 372.33 g/mol. Its IUPAC name is 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID154840042
Molecular FormulaC18H14F2N4O3
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(C(=O)N2CCc3c(F)cc(F)cc3C2)nc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H14F2N4O3/c1-8-4-13(21-15-14(8)16(25)23-18(27)22-15)17(26)24-3-2-11-9(7-24)5-10(19)6-12(11)20/h4-6H,2-3,7H2,1H3,(H2,21,22,23,25,27)
InChIKeyIHRMUZHYQMOFCS-UHFFFAOYSA-N
XLogP1.40
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 154840042) is 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione is Cc1cc(C(=O)N2CCc3c(F)cc(F)cc3C2)nc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IHRMUZHYQMOFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3/c1-8-4-13(21-15-14(8)16(25)23-18(27)22-15)17(26)24-3-2-11-9(7-24)5-10(19)6-12(11)20/h4-6H,2-3,7H2,1H3,(H2,21,22,23,25,27).
What are the key properties of 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 372.33 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 154840042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).