N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide

C25H25FN6O3 — CID 60548513

IUPACN-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
SMILESCn1c(=O)c2c(ncn2CCN2CCCc3c(NC(=O)c4ccc(F)cc4)cccc32)n(C)c1=O
InChIInChI=1S/C25H25FN6O3/c1-29-22-21(24(34)30(2)25(29)35)32(15-27-22)14-13-31-12-4-5-18-19(6-3-7-20(18)31)28-23(33)16-8-10-17(26)11-9-16/h3,6-11,15H,4-5,12-14H2,1-2H3,(H,28,33)
InChIKeyKBXYPCUTTPQYLK-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.28
Rot. Bonds5

About N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide

N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide (PubChem CID 60548513) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
PubChem CID60548513
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC NameN-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
SMILESCn1c(=O)c2c(ncn2CCN2CCCc3c(NC(=O)c4ccc(F)cc4)cccc32)n(C)c1=O
InChIInChI=1S/C25H25FN6O3/c1-29-22-21(24(34)30(2)25(29)35)32(15-27-22)14-13-31-12-4-5-18-19(6-3-7-20(18)31)28-23(33)16-8-10-17(26)11-9-16/h3,6-11,15H,4-5,12-14H2,1-2H3,(H,28,33)
InChIKeyKBXYPCUTTPQYLK-UHFFFAOYSA-N
XLogP2.28
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide (CID 60548513) is N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide is Cn1c(=O)c2c(ncn2CCN2CCCc3c(NC(=O)c4ccc(F)cc4)cccc32)n(C)c1=O.
What is the InChIKey of N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
The InChIKey is KBXYPCUTTPQYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-29-22-21(24(34)30(2)25(29)35)32(15-27-22)14-13-31-12-4-5-18-19(6-3-7-20(18)31)28-23(33)16-8-10-17(26)11-9-16/h3,6-11,15H,4-5,12-14H2,1-2H3,(H,28,33).
What are the key properties of N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide has a molecular weight of 476.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 60548513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).