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

C31H35ClFN5O2P+ — CID 146225654

IUPAC1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C31H35ClFN5O2P/c1-7-28(39)36-17-21(5)37(18-20(36)4)31-24-16-25(32)29(23-13-8-10-14-26(23)33)34-30(24)38(41(6,40)35-31)27-15-11-9-12-22(27)19(2)3/h7-16,19-21,40H,1,17-18H2,2-6H3/q+1/t20-,21+,41?/m1/s1
InChIKeySKZWPLUNLSEIKW-WMLKNPEKSA-N
MW595.08 g/mol
LogP7.05
Rot. Bonds4

About 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146225654) has the molecular formula C31H35ClFN5O2P+ and a molecular weight of 595.08 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146225654
Molecular FormulaC31H35ClFN5O2P+
Molecular Weight595.08 g/mol
Exact Mass594.22
IUPAC Name1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C31H35ClFN5O2P/c1-7-28(39)36-17-21(5)37(18-20(36)4)31-24-16-25(32)29(23-13-8-10-14-26(23)33)34-30(24)38(41(6,40)35-31)27-15-11-9-12-22(27)19(2)3/h7-16,19-21,40H,1,17-18H2,2-6H3/q+1/t20-,21+,41?/m1/s1
InChIKeySKZWPLUNLSEIKW-WMLKNPEKSA-N
XLogP7.05
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.08
LogP ≤ 57.05
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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 146225654) is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is SKZWPLUNLSEIKW-WMLKNPEKSA-N. The full InChI is InChI=1S/C31H35ClFN5O2P/c1-7-28(39)36-17-21(5)37(18-20(36)4)31-24-16-25(32)29(23-13-8-10-14-26(23)33)34-30(24)38(41(6,40)35-31)27-15-11-9-12-22(27)19(2)3/h7-16,19-21,40H,1,17-18H2,2-6H3/q+1/t20-,21+,41?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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 595.08 g/mol, XLogP of 7.05, 4 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-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(2-propan-2-ylphenyl)pyrido[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 146225654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).