3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C38H49FN3O6P — CID 156749286

About 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 156749286) has the molecular formula C38H49FN3O6P and a molecular weight of 693.80 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 156749286
• Molecular Formula: C38H49FN3O6P
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.33
• IUPAC Name: 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CCOc1cc(-c2ccc(F)cn2)c(C2CC2)cc1CN1CCC2(CC1)CN(c1ccc(P(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)O2
• InChI: InChI=1S/C38H49FN3O6P/c1-8-45-34-22-32(33-16-11-28(39)23-40-33)31(26-9-10-26)21-27(34)24-41-19-17-38(18-20-41)25-42(35(43)46-38)29-12-14-30(15-13-29)49(44,47-36(2,3)4)48-37(5,6)7/h11-16,21-23,26H,8-10,17-20,24-25H2,1-7H3
• InChIKey: IQPHJDRCCHOJDP-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 90.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 156749286) is 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCOc1cc(-c2ccc(F)cn2)c(C2CC2)cc1CN1CCC2(CC1)CN(c1ccc(P(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)O2.

What is the InChIKey of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is IQPHJDRCCHOJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN3O6P/c1-8-45-34-22-32(33-16-11-28(39)23-40-33)31(26-9-10-26)21-27(34)24-41-19-17-38(18-20-41)25-42(35(43)46-38)29-12-14-30(15-13-29)49(44,47-36(2,3)4)48-37(5,6)7/h11-16,21-23,26H,8-10,17-20,24-25H2,1-7H3.

What are the key properties of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 693.80 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 156749286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).