N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide

C18H23FN2O2 — CID 170017748

IUPACN-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide
SMILESC=C(CO)C(=O)NC/C=C1\CCCc2c(C)c(F)cc(NC)c21
InChIInChI=1S/C18H23FN2O2/c1-11(10-22)18(23)21-8-7-13-5-4-6-14-12(2)15(19)9-16(20-3)17(13)14/h7,9,20,22H,1,4-6,8,10H2,2-3H3,(H,21,23)/b13-7+
InChIKeySHCJCPGPBIKLAV-NTUHNPAUSA-N
MW318.39 g/mol
LogP2.56
Rot. Bonds5

About N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide

N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide (PubChem CID 170017748) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide
PubChem CID170017748
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC NameN-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide
SMILESC=C(CO)C(=O)NC/C=C1\CCCc2c(C)c(F)cc(NC)c21
InChIInChI=1S/C18H23FN2O2/c1-11(10-22)18(23)21-8-7-13-5-4-6-14-12(2)15(19)9-16(20-3)17(13)14/h7,9,20,22H,1,4-6,8,10H2,2-3H3,(H,21,23)/b13-7+
InChIKeySHCJCPGPBIKLAV-NTUHNPAUSA-N
XLogP2.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide?
The IUPAC name of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide (CID 170017748) is N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide.
What is the SMILES notation for N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide?
The canonical SMILES for N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide is C=C(CO)C(=O)NC/C=C1\CCCc2c(C)c(F)cc(NC)c21.
What is the InChIKey of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide?
The InChIKey is SHCJCPGPBIKLAV-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-11(10-22)18(23)21-8-7-13-5-4-6-14-12(2)15(19)9-16(20-3)17(13)14/h7,9,20,22H,1,4-6,8,10H2,2-3H3,(H,21,23)/b13-7+.
What are the key properties of N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide?
N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide has a molecular weight of 318.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[6-fluoro-5-methyl-8-(methylamino)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]-2-(hydroxymethyl)prop-2-enamide is sourced from PubChem (CID 170017748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).