6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane

C28H29FN2O5 — CID 143931981

IUPAC6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1c(OCc2ccccc2)c2ncc(CC3C=CC(F)=CC3)c3c2n(c1=O)CCO3
InChIInChI=1S/C25H21FN2O4.C3H8O/c26-19-8-6-16(7-9-19)12-18-13-27-21-22-23(18)31-11-10-28(22)25(30)20(14-29)24(21)32-15-17-4-2-1-3-5-17;1-3-4-2/h1-6,8-9,13-14,16H,7,10-12,15H2;3H2,1-2H3
InChIKeyYIAVNIMLSDHIHI-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.81
Rot. Bonds7

About 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane

6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane (PubChem CID 143931981) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane.

Molecular Properties

Compound Name6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane
PubChem CID143931981
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1c(OCc2ccccc2)c2ncc(CC3C=CC(F)=CC3)c3c2n(c1=O)CCO3
InChIInChI=1S/C25H21FN2O4.C3H8O/c26-19-8-6-16(7-9-19)12-18-13-27-21-22-23(18)31-11-10-28(22)25(30)20(14-29)24(21)32-15-17-4-2-1-3-5-17;1-3-4-2/h1-6,8-9,13-14,16H,7,10-12,15H2;3H2,1-2H3
InChIKeyYIAVNIMLSDHIHI-UHFFFAOYSA-N
XLogP4.81
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-7-(2-methoxyethylcarbamoyl)-8-phenylmethoxy-1,6-naphthyridine-5-carboxylic acid
CID 142873156
11-ethoxycarbonyl-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5,7,10-tetraene-3-carboxylic acid
CID 91136891
11-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
CID 143931834
ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate
CID 59158343
ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 59158528
3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
CID 143931667
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde
CID 143465881
3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid
CID 159106131
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde
CID 11464310
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
CID 54748843

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane?
The IUPAC name of 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane (CID 143931981) is 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane.
What is the SMILES notation for 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane?
The canonical SMILES for 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane is CCOC.O=Cc1c(OCc2ccccc2)c2ncc(CC3C=CC(F)=CC3)c3c2n(c1=O)CCO3.
What is the InChIKey of 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane?
The InChIKey is YIAVNIMLSDHIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4.C3H8O/c26-19-8-6-16(7-9-19)12-18-13-27-21-22-23(18)31-11-10-28(22)25(30)20(14-29)24(21)32-15-17-4-2-1-3-5-17;1-3-4-2/h1-6,8-9,13-14,16H,7,10-12,15H2;3H2,1-2H3.
What are the key properties of 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane?
6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane has a molecular weight of 492.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbaldehyde;methoxyethane is sourced from PubChem (CID 143931981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).