1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C23H22ClFN4O2 — CID 146235574

IUPAC1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C23H22ClFN4O2/c1-3-21(31)28-8-9-29(14(2)12-28)23-17-11-18(24)22(16-6-4-5-7-19(16)25)27-20(17)10-15(13-30)26-23/h3-7,10-11,14,30H,1,8-9,12-13H2,2H3/t14-/m0/s1
InChIKeyHITJMMPKFGRJOR-AWEZNQCLSA-N
MW440.91 g/mol
LogP3.80
Rot. Bonds4

About 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146235574) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146235574
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C23H22ClFN4O2/c1-3-21(31)28-8-9-29(14(2)12-28)23-17-11-18(24)22(16-6-4-5-7-19(16)25)27-20(17)10-15(13-30)26-23/h3-7,10-11,14,30H,1,8-9,12-13H2,2H3/t14-/m0/s1
InChIKeyHITJMMPKFGRJOR-AWEZNQCLSA-N
XLogP3.80
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146235574) is 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CO)cc3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HITJMMPKFGRJOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-3-21(31)28-8-9-29(14(2)12-28)23-17-11-18(24)22(16-6-4-5-7-19(16)25)27-20(17)10-15(13-30)26-23/h3-7,10-11,14,30H,1,8-9,12-13H2,2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 440.91 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).