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

C23H30FN3O2 — CID 170034560

IUPAC4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one
SMILESCCOC(N)c1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1C
InChIInChI=1S/C23H30FN3O2/c1-5-29-22(26)18-10-15(27-23(28)14(18)4)9-12(2)16-7-6-8-17-13(3)19(24)11-20(25)21(16)17/h10-11,22H,5-9,25-26H2,1-4H3,(H,27,28)/b16-12-
InChIKeyBPPSVLOFIDLCPM-VBKFSLOCSA-N
MW399.51 g/mol
LogP4.06
Rot. Bonds5

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

4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one (PubChem CID 170034560) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one
PubChem CID170034560
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one
SMILESCCOC(N)c1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1C
InChIInChI=1S/C23H30FN3O2/c1-5-29-22(26)18-10-15(27-23(28)14(18)4)9-12(2)16-7-6-8-17-13(3)19(24)11-20(25)21(16)17/h10-11,22H,5-9,25-26H2,1-4H3,(H,27,28)/b16-12-
InChIKeyBPPSVLOFIDLCPM-VBKFSLOCSA-N
XLogP4.06
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one (CID 170034560) is 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one is CCOC(N)c1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1C.
What is the InChIKey of 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one?
The InChIKey is BPPSVLOFIDLCPM-VBKFSLOCSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-5-29-22(26)18-10-15(27-23(28)14(18)4)9-12(2)16-7-6-8-17-13(3)19(24)11-20(25)21(16)17/h10-11,22H,5-9,25-26H2,1-4H3,(H,27,28)/b16-12-.
What are the key properties of 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one?
4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one has a molecular weight of 399.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(ethoxy)methyl]-6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 170034560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).