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

C28H31F2N3O5 — CID 147714768

IUPAC4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(OC(F)F)cc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O5/c1-16-3-12-21-22(32(16)28(36)37-2)13-14-23-25(21)31-24(15-17-4-10-20(11-5-17)38-27(29)30)33(23)19-8-6-18(7-9-19)26(34)35/h4-5,10-11,13-14,16,18-19,27H,3,6-9,12,15H2,1-2H3,(H,34,35)/t16-,18?,19?/m0/s1
InChIKeyGVKIMYHEGWHTPV-IVMQYODDSA-N
MW527.57 g/mol
LogP5.95
Rot. Bonds6

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

4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147714768) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID147714768
Molecular FormulaC28H31F2N3O5
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccc(OC(F)F)cc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H31F2N3O5/c1-16-3-12-21-22(32(16)28(36)37-2)13-14-23-25(21)31-24(15-17-4-10-20(11-5-17)38-27(29)30)33(23)19-8-6-18(7-9-19)26(34)35/h4-5,10-11,13-14,16,18-19,27H,3,6-9,12,15H2,1-2H3,(H,34,35)/t16-,18?,19?/m0/s1
InChIKeyGVKIMYHEGWHTPV-IVMQYODDSA-N
XLogP5.95
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147714768) is 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-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 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4ccc(OC(F)F)cc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GVKIMYHEGWHTPV-IVMQYODDSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-16-3-12-21-22(32(16)28(36)37-2)13-14-23-25(21)31-24(15-17-4-10-20(11-5-17)38-27(29)30)33(23)19-8-6-18(7-9-19)26(34)35/h4-5,10-11,13-14,16,18-19,27H,3,6-9,12,15H2,1-2H3,(H,34,35)/t16-,18?,19?/m0/s1.
What are the key properties of 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 527.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-[[4-(difluoromethoxy)phenyl]methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147714768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).