[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen

C29H34F2N4O10 — CID 176979756

About [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen

[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen (PubChem CID 176979756) has the molecular formula C29H34F2N4O10 and a molecular weight of 636.61 g/mol. Its IUPAC name is [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen.

Molecular Properties

• Compound Name: [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen
• PubChem CID: 176979756
• Molecular Formula: C29H34F2N4O10
• Molecular Weight: 636.61 g/mol
• Exact Mass: 636.22
• IUPAC Name: [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen
• SMILES: COCCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(OC)=NO2.[H][H]
• InChI: InChI=1S/C29H32F2N4O10.H2/c1-16-6-7-29(11-22(41-3)33-45-29)21-14-34(16)27(38)23-25(43-15-44-28(39)42-9-8-40-2)24(36)19(13-35(21)23)26(37)32-12-17-4-5-18(30)10-20(17)31;/h4-5,10,13,16,21H,6-9,11-12,14-15H2,1-3H3,(H,32,37);1H/t16-,21+,29-;/m0./s1
• InChIKey: QTDAJUZCFMBCFU-AERNMAPOSA-N
• XLogP: 2.74
• TPSA: 156.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen?

The IUPAC name of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen (CID 176979756) is [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen.

What is the SMILES notation for [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen?

The canonical SMILES for [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen is COCCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(OC)=NO2.[H][H].

What is the InChIKey of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen?

The InChIKey is QTDAJUZCFMBCFU-AERNMAPOSA-N. The full InChI is InChI=1S/C29H32F2N4O10.H2/c1-16-6-7-29(11-22(41-3)33-45-29)21-14-34(16)27(38)23-25(43-15-44-28(39)42-9-8-40-2)24(36)19(13-35(21)23)26(37)32-12-17-4-5-18(30)10-20(17)31;/h4-5,10,13,16,21H,6-9,11-12,14-15H2,1-3H3,(H,32,37);1H/t16-,21+,29-;/m0./s1.

What are the key properties of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen?

[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen has a molecular weight of 636.61 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen is sourced from PubChem (CID 176979756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).