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

C26H28F2N6O3 — CID 163286391

IUPACN-[2,3-difluoro-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)c4F)cc3c21
InChIInChI=1S/C26H28F2N6O3/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)
InChIKeyIUGFJBUFSIGBPN-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.26
Rot. Bonds5

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

N-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 163286391) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID163286391
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC NameN-[2,3-difluoro-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)c4F)cc3c21
InChIInChI=1S/C26H28F2N6O3/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)
InChIKeyIUGFJBUFSIGBPN-UHFFFAOYSA-N
XLogP3.26
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide (CID 163286391) is N-[2,3-difluoro-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-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2,3-difluoro-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)c4F)cc3c21.
What is the InChIKey of N-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is IUGFJBUFSIGBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/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-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide?
N-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 163286391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).