(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C26H22F2N3O2P — CID 177367131

IUPAC(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P(C)(C)=O)c(F)c4)cc3n12
InChIInChI=1S/C26H22F2N3O2P/c1-30-22-13-21(24-16(26(30)32)5-4-6-17(24)27)31-20-12-15(7-9-19(20)29-25(22)31)14-8-10-23(18(28)11-14)34(2,3)33/h4-12,21-22H,13H2,1-3H3/t21-,22-/m1/s1
InChIKeySZCPNFQIJJWSRO-FGZHOGPDSA-N
MW477.45 g/mol
LogP5.35
Rot. Bonds2

About (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 177367131) has the molecular formula C26H22F2N3O2P and a molecular weight of 477.45 g/mol. Its IUPAC name is (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID177367131
Molecular FormulaC26H22F2N3O2P
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P(C)(C)=O)c(F)c4)cc3n12
InChIInChI=1S/C26H22F2N3O2P/c1-30-22-13-21(24-16(26(30)32)5-4-6-17(24)27)31-20-12-15(7-9-19(20)29-25(22)31)14-8-10-23(18(28)11-14)34(2,3)33/h4-12,21-22H,13H2,1-3H3/t21-,22-/m1/s1
InChIKeySZCPNFQIJJWSRO-FGZHOGPDSA-N
XLogP5.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 177367131) is (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P(C)(C)=O)c(F)c4)cc3n12.
What is the InChIKey of (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is SZCPNFQIJJWSRO-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H22F2N3O2P/c1-30-22-13-21(24-16(26(30)32)5-4-6-17(24)27)31-20-12-15(7-9-19(20)29-25(22)31)14-8-10-23(18(28)11-14)34(2,3)33/h4-12,21-22H,13H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 477.45 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 177367131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).