3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C29H33F2N3O4 — CID 142546347

IUPAC3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cc4ccc(F)c(F)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H33F2N3O4/c1-16(13-18-8-10-22(30)23(31)14-18)27-32-26-21-9-7-17(2)33(29(37)38-3)24(21)11-12-25(26)34(27)20-6-4-5-19(15-20)28(35)36/h8,10-12,14,16-17,19-20H,4-7,9,13,15H2,1-3H3,(H,35,36)/t16?,17-,19?,20?/m0/s1
InChIKeyBVPDPTQEHMUCJN-CTTXXBOASA-N
MW525.60 g/mol
LogP6.38
Rot. Bonds5

About 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142546347) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142546347
Molecular FormulaC29H33F2N3O4
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Name3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cc4ccc(F)c(F)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H33F2N3O4/c1-16(13-18-8-10-22(30)23(31)14-18)27-32-26-21-9-7-17(2)33(29(37)38-3)24(21)11-12-25(26)34(27)20-6-4-5-19(15-20)28(35)36/h8,10-12,14,16-17,19-20H,4-7,9,13,15H2,1-3H3,(H,35,36)/t16?,17-,19?,20?/m0/s1
InChIKeyBVPDPTQEHMUCJN-CTTXXBOASA-N
XLogP6.38
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142546347) is 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Cc4ccc(F)c(F)c4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BVPDPTQEHMUCJN-CTTXXBOASA-N. The full InChI is InChI=1S/C29H33F2N3O4/c1-16(13-18-8-10-22(30)23(31)14-18)27-32-26-21-9-7-17(2)33(29(37)38-3)24(21)11-12-25(26)34(27)20-6-4-5-19(15-20)28(35)36/h8,10-12,14,16-17,19-20H,4-7,9,13,15H2,1-3H3,(H,35,36)/t16?,17-,19?,20?/m0/s1.
What are the key properties of 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 525.60 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142546347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).