3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C26H28FN8O4P — CID 98389364

IUPAC3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1N=[P@]1(N2CCOCC2)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C
InChIInChI=1S/C26H28FN8O4P/c1-18-24-26(34(30-18)12-6-11-28)29-25(20-7-4-5-8-21(20)27)32(2)40(24,33-13-15-39-16-14-33)31-22-17-19(35(36)37)9-10-23(22)38-3/h4-5,7-10,17H,6,12-16H2,1-3H3/t40-/m1/s1
InChIKeyDLGSZAKXWYAGQS-RRHRGVEJSA-N
MW566.53 g/mol
LogP4.51
Rot. Bonds7

About 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 98389364) has the molecular formula C26H28FN8O4P and a molecular weight of 566.53 g/mol. Its IUPAC name is 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID98389364
Molecular FormulaC26H28FN8O4P
Molecular Weight566.53 g/mol
Exact Mass566.20
IUPAC Name3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1N=[P@]1(N2CCOCC2)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C
InChIInChI=1S/C26H28FN8O4P/c1-18-24-26(34(30-18)12-6-11-28)29-25(20-7-4-5-8-21(20)27)32(2)40(24,33-13-15-39-16-14-33)31-22-17-19(35(36)37)9-10-23(22)38-3/h4-5,7-10,17H,6,12-16H2,1-3H3/t40-/m1/s1
InChIKeyDLGSZAKXWYAGQS-RRHRGVEJSA-N
XLogP4.51
TPSA134.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 98389364) is 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is COc1ccc([N+](=O)[O-])cc1N=[P@]1(N2CCOCC2)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C.
What is the InChIKey of 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is DLGSZAKXWYAGQS-RRHRGVEJSA-N. The full InChI is InChI=1S/C26H28FN8O4P/c1-18-24-26(34(30-18)12-6-11-28)29-25(20-7-4-5-8-21(20)27)32(2)40(24,33-13-15-39-16-14-33)31-22-17-19(35(36)37)9-10-23(22)38-3/h4-5,7-10,17H,6,12-16H2,1-3H3/t40-/m1/s1.
What are the key properties of 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 566.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3-(2-fluorophenyl)-1-(2-methoxy-5-nitrophenyl)imino-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 98389364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).