1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

C25H28ClFN6O3 — CID 163286285

IUPAC1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4Cl)cc3c21
InChIInChI=1S/C25H28ClFN6O3/c1-31(2)10-9-28-24(34)30-19-8-6-16(21(26)22(19)27)15-5-7-18-17(13-15)23-20(14-29-18)32(3)25(35)33(23)11-12-36-4/h5-8,13-14H,9-12H2,1-4H3,(H2,28,30,34)
InChIKeyFBDHUCLNFFDHTL-UHFFFAOYSA-N
MW514.99 g/mol
LogP3.68
Rot. Bonds8

About 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 163286285) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID163286285
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Name1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4Cl)cc3c21
InChIInChI=1S/C25H28ClFN6O3/c1-31(2)10-9-28-24(34)30-19-8-6-16(21(26)22(19)27)15-5-7-18-17(13-15)23-20(14-29-18)32(3)25(35)33(23)11-12-36-4/h5-8,13-14H,9-12H2,1-4H3,(H2,28,30,34)
InChIKeyFBDHUCLNFFDHTL-UHFFFAOYSA-N
XLogP3.68
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-methylphenyl]formamide
CID 167043058
4-(dimethylamino)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]piperidine-1-carboxamide
CID 163286357
tert-butyl 4-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoylamino]piperidine-1-carboxylate
CID 163289553
N-[7-[2-(dimethylamino)ethylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methoxybenzamide
CID 127050210
2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid
CID 86267358
N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide
CID 167042968
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(4-methyloxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118502921
8-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methyl-1H-imidazo[4,5-c]quinolin-2-one
CID 141319169
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one;4-methylbenzenesulfonic acid
CID 87185561
2-methoxy-N-[6-methyl-5-[3-methyl-8-[6-(methylamino)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]acetamide
CID 67266789
8-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-3-methyl-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 130406080

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 163286285) is 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4Cl)cc3c21.
What is the InChIKey of 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is FBDHUCLNFFDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-31(2)10-9-28-24(34)30-19-8-6-16(21(26)22(19)27)15-5-7-18-17(13-15)23-20(14-29-18)32(3)25(35)33(23)11-12-36-4/h5-8,13-14H,9-12H2,1-4H3,(H2,28,30,34).
What are the key properties of 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 514.99 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 163286285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).