5-(3-amino-4-dimethylphosphanylphenyl)-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

C26H24FN4OP — CID 177367103

IUPAC5-(3-amino-4-dimethylphosphanylphenyl)-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)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)c(N)c4)cc3n12
InChIInChI=1S/C26H24FN4OP/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(33(2)3)18(28)11-14/h4-12,21-22H,13,28H2,1-3H3
InChIKeyKVKUTXYFVRXZBF-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.91
Rot. Bonds2

About 5-(3-amino-4-dimethylphosphanylphenyl)-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

5-(3-amino-4-dimethylphosphanylphenyl)-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 177367103) has the molecular formula C26H24FN4OP and a molecular weight of 458.48 g/mol. Its IUPAC name is 5-(3-amino-4-dimethylphosphanylphenyl)-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 Name5-(3-amino-4-dimethylphosphanylphenyl)-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 CID177367103
Molecular FormulaC26H24FN4OP
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name5-(3-amino-4-dimethylphosphanylphenyl)-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)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)c(N)c4)cc3n12
InChIInChI=1S/C26H24FN4OP/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(33(2)3)18(28)11-14/h4-12,21-22H,13,28H2,1-3H3
InChIKeyKVKUTXYFVRXZBF-UHFFFAOYSA-N
XLogP4.91
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-dimethylphosphanylphenyl)-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 5-(3-amino-4-dimethylphosphanylphenyl)-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 177367103) is 5-(3-amino-4-dimethylphosphanylphenyl)-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 5-(3-amino-4-dimethylphosphanylphenyl)-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 5-(3-amino-4-dimethylphosphanylphenyl)-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)c2C2CC1c1nc3ccc(-c4ccc(P(C)C)c(N)c4)cc3n12.
What is the InChIKey of 5-(3-amino-4-dimethylphosphanylphenyl)-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 KVKUTXYFVRXZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN4OP/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(33(2)3)18(28)11-14/h4-12,21-22H,13,28H2,1-3H3.
What are the key properties of 5-(3-amino-4-dimethylphosphanylphenyl)-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?
5-(3-amino-4-dimethylphosphanylphenyl)-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 458.48 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-dimethylphosphanylphenyl)-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 177367103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).