N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide

C26H28ClFN6O3 — CID 163286387

IUPACN-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(F)c4Cl)cc3c21
InChIInChI=1S/C26H28ClFN6O3/c1-31-8-10-33(11-9-31)25(35)30-20-7-5-17(22(27)23(20)28)16-4-6-19-18(14-16)24-21(15-29-19)32(2)26(36)34(24)12-13-37-3/h4-7,14-15H,8-13H2,1-3H3,(H,30,35)
InChIKeyIDDNEGNUFIOIDE-UHFFFAOYSA-N
MW527.00 g/mol
LogP3.77
Rot. Bonds5

About N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide

N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 163286387) has the molecular formula C26H28ClFN6O3 and a molecular weight of 527.00 g/mol. Its IUPAC name is N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID163286387
Molecular FormulaC26H28ClFN6O3
Molecular Weight527.00 g/mol
Exact Mass526.19
IUPAC NameN-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(F)c4Cl)cc3c21
InChIInChI=1S/C26H28ClFN6O3/c1-31-8-10-33(11-9-31)25(35)30-20-7-5-17(22(27)23(20)28)16-4-6-19-18(14-16)24-21(15-29-19)32(2)26(36)34(24)12-13-37-3/h4-7,14-15H,8-13H2,1-3H3,(H,30,35)
InChIKeyIDDNEGNUFIOIDE-UHFFFAOYSA-N
XLogP3.77
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide (CID 163286387) is N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide is COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(F)c4Cl)cc3c21.
What is the InChIKey of N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is IDDNEGNUFIOIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-31-8-10-33(11-9-31)25(35)30-20-7-5-17(22(27)23(20)28)16-4-6-19-18(14-16)24-21(15-29-19)32(2)26(36)34(24)12-13-37-3/h4-7,14-15H,8-13H2,1-3H3,(H,30,35).
What are the key properties of N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 163286387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).