1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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 146225617

IUPAC1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H37ClFN5O2P/c1-8-28(40)37-18-21(3)38(19-20(37)2)31-23-17-25(33)29(22-13-9-11-15-26(22)34)35-30(23)39(42(7,41)36-31)27-16-12-10-14-24(27)32(4,5)6/h8-17,20-21,41H,1,18-19H2,2-7H3/q+1/t20-,21+,42?/m1/s1
InChIKeyTVXOBSHVWZDYNW-FKTKVYJBSA-N
MW609.11 g/mol
LogP7.23
Rot. Bonds3

About 1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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-[1-(2-tert-butylphenyl)-6-chloro-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 146225617) has the molecular formula C32H37ClFN5O2P+ and a molecular weight of 609.11 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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-[1-(2-tert-butylphenyl)-6-chloro-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 CID146225617
Molecular FormulaC32H37ClFN5O2P+
Molecular Weight609.11 g/mol
Exact Mass608.24
IUPAC Name1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H37ClFN5O2P/c1-8-28(40)37-18-21(3)38(19-20(37)2)31-23-17-25(33)29(22-13-9-11-15-26(22)34)35-30(23)39(42(7,41)36-31)27-16-12-10-14-24(27)32(4,5)6/h8-17,20-21,41H,1,18-19H2,2-7H3/q+1/t20-,21+,42?/m1/s1
InChIKeyTVXOBSHVWZDYNW-FKTKVYJBSA-N
XLogP7.23
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.11
LogP ≤ 57.23
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-[1-(2-tert-butylphenyl)-6-chloro-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-[1-(2-tert-butylphenyl)-6-chloro-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 146225617) is 1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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-[1-(2-tert-butylphenyl)-6-chloro-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-[1-(2-tert-butylphenyl)-6-chloro-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(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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 TVXOBSHVWZDYNW-FKTKVYJBSA-N. The full InChI is InChI=1S/C32H37ClFN5O2P/c1-8-28(40)37-18-21(3)38(19-20(37)2)31-23-17-25(33)29(22-13-9-11-15-26(22)34)35-30(23)39(42(7,41)36-31)27-16-12-10-14-24(27)32(4,5)6/h8-17,20-21,41H,1,18-19H2,2-7H3/q+1/t20-,21+,42?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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-[1-(2-tert-butylphenyl)-6-chloro-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 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[1-(2-tert-butylphenyl)-6-chloro-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 146225617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).