[4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate

C30H30F2N5O9P — CID 176979658

About [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate

[4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate (PubChem CID 176979658) has the molecular formula C30H30F2N5O9P and a molecular weight of 673.57 g/mol. Its IUPAC name is [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate
• PubChem CID: 176979658
• Molecular Formula: C30H30F2N5O9P
• Molecular Weight: 673.57 g/mol
• Exact Mass: 673.17
• IUPAC Name: [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate
• SMILES: CC1=NO[C@@]2(CC[C@H](C)N3CC2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccncc4OP(=O)(O)O)c2C3=O)C1
• InChI: InChI=1S/C30H30F2N5O9P/c1-16-10-30(46-35-16)7-5-17(2)36-14-24(30)37-13-21(28(39)34-11-18-3-4-20(31)9-22(18)32)26(38)27(25(37)29(36)40)44-15-19-6-8-33-12-23(19)45-47(41,42)43/h3-4,6,8-9,12-13,17,24H,5,7,10-11,14-15H2,1-2H3,(H,34,39)(H2,41,42,43)/t17-,24?,30-/m0/s1
• InChIKey: IDMJPKDIURNUSC-YZCSYRMTSA-N
• XLogP: 3.22
• TPSA: 181.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate?

The IUPAC name of [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate (CID 176979658) is [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate?

The canonical SMILES for [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate is CC1=NO[C@@]2(CC[C@H](C)N3CC2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccncc4OP(=O)(O)O)c2C3=O)C1.

What is the InChIKey of [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate?

The InChIKey is IDMJPKDIURNUSC-YZCSYRMTSA-N. The full InChI is InChI=1S/C30H30F2N5O9P/c1-16-10-30(46-35-16)7-5-17(2)36-14-24(30)37-13-21(28(39)34-11-18-3-4-20(31)9-22(18)32)26(38)27(25(37)29(36)40)44-15-19-6-8-33-12-23(19)45-47(41,42)43/h3-4,6,8-9,12-13,17,24H,5,7,10-11,14-15H2,1-2H3,(H,34,39)(H2,41,42,43)/t17-,24?,30-/m0/s1.

What are the key properties of [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate?

[4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate has a molecular weight of 673.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl]-3-pyridinyl] dihydrogen phosphate is sourced from PubChem (CID 176979658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).