1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H38ClFN5O2P — CID 156542215

About 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156542215) has the molecular formula C32H38ClFN5O2P and a molecular weight of 610.11 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156542215
• Molecular Formula: C32H38ClFN5O2P
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.24
• IUPAC Name: 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(C2=N[P@](C)(=O)N(C3=C(C(C)(C)C)C=CCC3)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
• InChI: InChI=1S/C32H38ClFN5O2P/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/h8-11,13-15,17,20-21H,1,12,16,18-19H2,2-7H3/t20-,21+,42+/m1/s1
• InChIKey: LLUGBXWQOKGUAV-ZBTJFXGRSA-N
• XLogP: 7.69
• TPSA: 69.11 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 156542215) is 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-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(C3=C(C(C)(C)C)C=CCC3)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is LLUGBXWQOKGUAV-ZBTJFXGRSA-N. The full InChI is InChI=1S/C32H38ClFN5O2P/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/h8-11,13-15,17,20-21H,1,12,16,18-19H2,2-7H3/t20-,21+,42+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 610.11 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156542215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).