1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one

C30H33ClFN5O2P+ — CID 146225661

IUPAC1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=N[P+](C)(O)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C30H33ClFN5O2P/c1-6-27(38)35-15-16-36(20(4)18-35)30-23-17-24(31)28(22-12-7-9-13-25(22)32)33-29(23)37(40(5,39)34-30)26-14-10-8-11-21(26)19(2)3/h6-14,17,19-20,39H,1,15-16,18H2,2-5H3/q+1/t20-,40?/m0/s1
InChIKeyXXNLGHNUQKWJDJ-SMOCLIFKSA-N
MW581.05 g/mol
LogP6.67
Rot. Bonds4

About 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146225661) has the molecular formula C30H33ClFN5O2P+ and a molecular weight of 581.05 g/mol. Its IUPAC name is 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146225661
Molecular FormulaC30H33ClFN5O2P+
Molecular Weight581.05 g/mol
Exact Mass580.20
IUPAC Name1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=N[P+](C)(O)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C30H33ClFN5O2P/c1-6-27(38)35-15-16-36(20(4)18-35)30-23-17-24(31)28(22-12-7-9-13-25(22)32)33-29(23)37(40(5,39)34-30)26-14-10-8-11-21(26)19(2)3/h6-14,17,19-20,39H,1,15-16,18H2,2-5H3/q+1/t20-,40?/m0/s1
InChIKeyXXNLGHNUQKWJDJ-SMOCLIFKSA-N
XLogP6.67
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.05
LogP ≤ 56.67
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-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146225661) is 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=N[P+](C)(O)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is XXNLGHNUQKWJDJ-SMOCLIFKSA-N. The full InChI is InChI=1S/C30H33ClFN5O2P/c1-6-27(38)35-15-16-36(20(4)18-35)30-23-17-24(31)28(22-12-7-9-13-25(22)32)33-29(23)37(40(5,39)34-30)26-14-10-8-11-21(26)19(2)3/h6-14,17,19-20,39H,1,15-16,18H2,2-5H3/q+1/t20-,40?/m0/s1.
What are the key properties of 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 581.05 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-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]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146225661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).