(1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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

C26H22F3N4O3P — CID 176651062

About (1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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 176651062) has the molecular formula C26H22F3N4O3P and a molecular weight of 526.46 g/mol. Its IUPAC name is (1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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: 176651062
• Molecular Formula: C26H22F3N4O3P
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.14
• IUPAC Name: (1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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]1c1nn3cc(F)c(-c4ccc(P(C)(C)=O)nc4)cc3c12
• InChI: InChI=1S/C26H22F3N4O3P/c1-32-19-10-16(22-14(25(32)34)5-4-6-20(22)36-26(28)29)23-18-9-15(17(27)12-33(18)31-24(19)23)13-7-8-21(30-11-13)37(2,3)35/h4-9,11-12,16,19,26H,10H2,1-3H3/t16-,19-/m1/s1
• InChIKey: XFJVSBVHWZJAAQ-VQIMIIECSA-N
• XLogP: 5.05
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	5.05
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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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 176651062) is (1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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]1c1nn3cc(F)c(-c4ccc(P(C)(C)=O)nc4)cc3c12.

What is the InChIKey of (1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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 XFJVSBVHWZJAAQ-VQIMIIECSA-N. The full InChI is InChI=1S/C26H22F3N4O3P/c1-32-19-10-16(22-14(25(32)34)5-4-6-20(22)36-26(28)29)23-18-9-15(17(27)12-33(18)31-24(19)23)13-7-8-21(30-11-13)37(2,3)35/h4-9,11-12,16,19,26H,10H2,1-3H3/t16-,19-/m1/s1.

What are the key properties of (1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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 526.46 g/mol, XLogP of 5.05, 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-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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 176651062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).