(3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one

C24H31FN2O2 — CID 170019851

IUPAC(3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one
SMILESCOC/C1=C(C)/C=C(\C)[C@H](C)/C(=C2/CCCc3c(C)c(F)cc(N)c32)CNC1=O
InChIInChI=1S/C24H31FN2O2/c1-13-9-14(2)20(12-29-5)24(28)27-11-19(15(13)3)18-8-6-7-17-16(4)21(25)10-22(26)23(17)18/h9-10,15H,6-8,11-12,26H2,1-5H3,(H,27,28)/b13-9+,19-18-,20-14-/t15-/m0/s1
InChIKeyUNZMBUGVBWZPEV-LAXVNACOSA-N
MW398.52 g/mol
LogP4.48
Rot. Bonds2

About (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one

(3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one (PubChem CID 170019851) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one.

Molecular Properties

Compound Name(3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one
PubChem CID170019851
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one
SMILESCOC/C1=C(C)/C=C(\C)[C@H](C)/C(=C2/CCCc3c(C)c(F)cc(N)c32)CNC1=O
InChIInChI=1S/C24H31FN2O2/c1-13-9-14(2)20(12-29-5)24(28)27-11-19(15(13)3)18-8-6-7-17-16(4)21(25)10-22(26)23(17)18/h9-10,15H,6-8,11-12,26H2,1-5H3,(H,27,28)/b13-9+,19-18-,20-14-/t15-/m0/s1
InChIKeyUNZMBUGVBWZPEV-LAXVNACOSA-N
XLogP4.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one?
The IUPAC name of (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one (CID 170019851) is (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one.
What is the SMILES notation for (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one?
The canonical SMILES for (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one is COC/C1=C(C)/C=C(\C)[C@H](C)/C(=C2/CCCc3c(C)c(F)cc(N)c32)CNC1=O.
What is the InChIKey of (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one?
The InChIKey is UNZMBUGVBWZPEV-LAXVNACOSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-13-9-14(2)20(12-29-5)24(28)27-11-19(15(13)3)18-8-6-7-17-16(4)21(25)10-22(26)23(17)18/h9-10,15H,6-8,11-12,26H2,1-5H3,(H,27,28)/b13-9+,19-18-,20-14-/t15-/m0/s1.
What are the key properties of (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one?
(3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one has a molecular weight of 398.52 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5E,7Z)-3-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)-8-(methoxymethyl)-4,5,7-trimethyl-2,4-dihydro-1H-azonin-9-one is sourced from PubChem (CID 170019851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).