1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H37ClFN5O2P+ — CID 146225656

IUPAC1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=N[P+](C)(O)N(c3c(CC)cccc3CC)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H37ClFN5O2P/c1-7-22-13-12-14-23(8-2)30(22)39-31-25(17-26(33)29(35-31)24-15-10-11-16-27(24)34)32(36-42(39,6)41)38-19-20(4)37(18-21(38)5)28(40)9-3/h9-17,20-21,41H,3,7-8,18-19H2,1-2,4-6H3/q+1/t20-,21+,42?/m1/s1
InChIKeyHKBAOMQHJBJSOX-FKTKVYJBSA-N
MW609.11 g/mol
LogP7.06
Rot. Bonds5

About 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146225656) has the molecular formula C32H37ClFN5O2P+ and a molecular weight of 609.11 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146225656
Molecular FormulaC32H37ClFN5O2P+
Molecular Weight609.11 g/mol
Exact Mass608.24
IUPAC Name1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=N[P+](C)(O)N(c3c(CC)cccc3CC)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H37ClFN5O2P/c1-7-22-13-12-14-23(8-2)30(22)39-31-25(17-26(33)29(35-31)24-15-10-11-16-27(24)34)32(36-42(39,6)41)38-19-20(4)37(18-21(38)5)28(40)9-3/h9-17,20-21,41H,3,7-8,18-19H2,1-2,4-6H3/q+1/t20-,21+,42?/m1/s1
InChIKeyHKBAOMQHJBJSOX-FKTKVYJBSA-N
XLogP7.06
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.11
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 146225656) is 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=N[P+](C)(O)N(c3c(CC)cccc3CC)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HKBAOMQHJBJSOX-FKTKVYJBSA-N. The full InChI is InChI=1S/C32H37ClFN5O2P/c1-7-22-13-12-14-23(8-2)30(22)39-31-25(17-26(33)29(35-31)24-15-10-11-16-27(24)34)32(36-42(39,6)41)38-19-20(4)37(18-21(38)5)28(40)9-3/h9-17,20-21,41H,3,7-8,18-19H2,1-2,4-6H3/q+1/t20-,21+,42?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 609.11 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146225656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).