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

C26H23F2N4O3P — CID 176650840

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

(1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176650840) has the molecular formula C26H23F2N4O3P and a molecular weight of 508.47 g/mol. Its IUPAC name is (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176650840
• Molecular Formula: C26H23F2N4O3P
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.15
• IUPAC Name: (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4ccc(P(C)(C)=O)cn4)cc3c12
• InChI: InChI=1S/C26H23F2N4O3P/c1-31-20-12-17(22-16(25(31)33)5-4-6-21(22)35-26(27)28)23-19-11-14(9-10-32(19)30-24(20)23)18-8-7-15(13-29-18)36(2,3)34/h4-11,13,17,20,26H,12H2,1-3H3/t17-,20-/m1/s1
• InChIKey: LQTRMUPGOIJQQW-YLJYHZDGSA-N
• XLogP: 4.91
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176650840) is (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4ccc(P(C)(C)=O)cn4)cc3c12.

What is the InChIKey of (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is LQTRMUPGOIJQQW-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H23F2N4O3P/c1-31-20-12-17(22-16(25(31)33)5-4-6-21(22)35-26(27)28)23-19-11-14(9-10-32(19)30-24(20)23)18-8-7-15(13-29-18)36(2,3)34/h4-11,13,17,20,26H,12H2,1-3H3/t17-,20-/m1/s1.

What are the key properties of (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

(1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 508.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176650840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).