6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one

C23H29FN2O3 — CID 170034876

IUPAC6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one
SMILESCCOCc1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1CO
InChIInChI=1S/C23H29FN2O3/c1-4-29-12-15-9-16(26-23(28)19(15)11-27)8-13(2)17-6-5-7-18-14(3)20(24)10-21(25)22(17)18/h9-10,27H,4-8,11-12,25H2,1-3H3,(H,26,28)/b17-13-
InChIKeySJFUGXNFHUCQJL-LGMDPLHJSA-N
MW400.49 g/mol
LogP3.79
Rot. Bonds6

About 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one

6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one (PubChem CID 170034876) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one
PubChem CID170034876
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one
SMILESCCOCc1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1CO
InChIInChI=1S/C23H29FN2O3/c1-4-29-12-15-9-16(26-23(28)19(15)11-27)8-13(2)17-6-5-7-18-14(3)20(24)10-21(25)22(17)18/h9-10,27H,4-8,11-12,25H2,1-3H3,(H,26,28)/b17-13-
InChIKeySJFUGXNFHUCQJL-LGMDPLHJSA-N
XLogP3.79
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 139456009
CID 139456009
CID 166926259
CID 166926259
CID 170017748
CID 170017748
CID 170019851
CID 170019851
CID 170034018
CID 170034018
CID 170034078
CID 170034078
CID 170034203
CID 170034203
CID 170034432
CID 170034432
CID 170034482
CID 170034482
CID 170034560
CID 170034560
CID 177356773
CID 177356773
CID 176978169
CID 176978169

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one?
The IUPAC name of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one (CID 170034876) is 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one?
The canonical SMILES for 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one is CCOCc1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1CO.
What is the InChIKey of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one?
The InChIKey is SJFUGXNFHUCQJL-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-4-29-12-15-9-16(26-23(28)19(15)11-27)8-13(2)17-6-5-7-18-14(3)20(24)10-21(25)22(17)18/h9-10,27H,4-8,11-12,25H2,1-3H3,(H,26,28)/b17-13-.
What are the key properties of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one?
6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one has a molecular weight of 400.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(ethoxymethyl)-3-(hydroxymethyl)-1H-pyridin-2-one is sourced from PubChem (CID 170034876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).