bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline

C23H20FNO5 — CID 159125921

IUPACbis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline
SMILESCC1=C(C)C2(C(Nc3ccccc3)c3ccc(F)cc3)C=C[C@@H]1O2.O=C=O.O=C=O
InChIInChI=1S/C21H20FNO.2CO2/c1-14-15(2)21(13-12-19(14)24-21)20(16-8-10-17(22)11-9-16)23-18-6-4-3-5-7-18;2*2-1-3/h3-13,19-20,23H,1-2H3;;/t19-,20?,21?;;/m0../s1
InChIKeyKGGRKLNKUCLKHW-JZACRQPVSA-N
MW409.41 g/mol
LogP3.86
Rot. Bonds4

About bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline

bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline (PubChem CID 159125921) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Namebis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline
PubChem CID159125921
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Namebis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline
SMILESCC1=C(C)C2(C(Nc3ccccc3)c3ccc(F)cc3)C=C[C@@H]1O2.O=C=O.O=C=O
InChIInChI=1S/C21H20FNO.2CO2/c1-14-15(2)21(13-12-19(14)24-21)20(16-8-10-17(22)11-9-16)23-18-6-4-3-5-7-18;2*2-1-3/h3-13,19-20,23H,1-2H3;;/t19-,20?,21?;;/m0../s1
InChIKeyKGGRKLNKUCLKHW-JZACRQPVSA-N
XLogP3.86
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
CID 118667236
1,2-bis(4-fluorophenyl)-N,N'-diphenylethane-1,2-diamine
CID 11327045
(2R)-2-anilino-2-(4-fluorophenyl)acetic acid
CID 28810428
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline
CID 45358247
5-[(R)-(4-fluorophenyl)-(2-hydroxyanilino)methyl]-5-methylfuran-2-one
CID 164684151
dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400317
7-[anilino-(4-fluorophenyl)methyl]-2-methylquinolin-8-ol
CID 19233140
dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400364
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
2-(4-fluoroanilino)-3-phenylbutanoic acid
CID 61305744

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline?
The IUPAC name of bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline (CID 159125921) is bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline.
What is the SMILES notation for bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline?
The canonical SMILES for bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline is CC1=C(C)C2(C(Nc3ccccc3)c3ccc(F)cc3)C=C[C@@H]1O2.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline?
The InChIKey is KGGRKLNKUCLKHW-JZACRQPVSA-N. The full InChI is InChI=1S/C21H20FNO.2CO2/c1-14-15(2)21(13-12-19(14)24-21)20(16-8-10-17(22)11-9-16)23-18-6-4-3-5-7-18;2*2-1-3/h3-13,19-20,23H,1-2H3;;/t19-,20?,21?;;/m0../s1.
What are the key properties of bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline?
bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline has a molecular weight of 409.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 159125921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).