3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C29H28FNO3 — CID 137099345

IUPAC3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILES[H]/N=C1\C=C=C(C2=CC(C)C=C(F)C(CC3C4CCC(CC4)C3C(=O)O)=C=C2)c2cc(O)ccc21
InChIInChI=1S/C29H28FNO3/c1-16-12-19(22-10-11-27(31)23-9-8-21(32)15-25(22)23)6-7-20(26(30)13-16)14-24-17-2-4-18(5-3-17)28(24)29(33)34/h6,8-9,11-13,15-18,24,28,31-32H,2-5,14H2,1H3,(H,33,34)/b19-12?,26-13?,31-27+
InChIKeyAFDPGWJHULRSPB-AYICOXHNSA-N
MW457.55 g/mol
LogP6.35
Rot. Bonds4

About 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137099345) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137099345
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILES[H]/N=C1\C=C=C(C2=CC(C)C=C(F)C(CC3C4CCC(CC4)C3C(=O)O)=C=C2)c2cc(O)ccc21
InChIInChI=1S/C29H28FNO3/c1-16-12-19(22-10-11-27(31)23-9-8-21(32)15-25(22)23)6-7-20(26(30)13-16)14-24-17-2-4-18(5-3-17)28(24)29(33)34/h6,8-9,11-13,15-18,24,28,31-32H,2-5,14H2,1H3,(H,33,34)/b19-12?,26-13?,31-27+
InChIKeyAFDPGWJHULRSPB-AYICOXHNSA-N
XLogP6.35
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(1S,4aS,9E,10aR)-6-hydroxy-9-methoxyimino-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 136203804
({[(1E)-6-hydroxy-3-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]amino}oxy)(4-methylphenyl)methanone
CID 135479782
2-[2-Methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
CID 87501380
11-[(4-Fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
CID 142150890
2-[3-Hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
CID 142162870
Amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate
CID 57110363
11-(Dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
CID 91119157
1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91498385
3-(4-Hydroxynaphthalen-1-yl)-3-iminopropanoic acid
CID 136436270
1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 136507199
methyl (1S,4aS,10aR)-6-hydroxy-9-hydroxyimino-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 140154792
methyl (1S,4aS,10aR)-6-hydroxy-9-methoxyimino-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 140154793

Frequently Asked Questions

What is the IUPAC name of 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137099345) is 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is [H]/N=C1\C=C=C(C2=CC(C)C=C(F)C(CC3C4CCC(CC4)C3C(=O)O)=C=C2)c2cc(O)ccc21.
What is the InChIKey of 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is AFDPGWJHULRSPB-AYICOXHNSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-16-12-19(22-10-11-27(31)23-9-8-21(32)15-25(22)23)6-7-20(26(30)13-16)14-24-17-2-4-18(5-3-17)28(24)29(33)34/h6,8-9,11-13,15-18,24,28,31-32H,2-5,14H2,1H3,(H,33,34)/b19-12?,26-13?,31-27+.
What are the key properties of 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 6.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137099345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).