[(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] 5-methylhexanoate;molecular hydrogen

C31H38F2N4O7 — CID 176979827

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] 5-methylhexanoate;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] 5-methylhexanoate;molecular hydrogen (PubChem CID 176979827) has the molecular formula C31H38F2N4O7 and a molecular weight of 616.66 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] 5-methylhexanoate;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] 5-methylhexanoate;molecular hydrogen
• PubChem CID: 176979827
• Molecular Formula: C31H38F2N4O7
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.27
• 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] 5-methylhexanoate;molecular hydrogen
• SMILES: COC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OC(=O)CCCC(C)C)c2C3=O)C1.[H][H]
• InChI: InChI=1S/C31H36F2N4O7.H2/c1-17(2)6-5-7-25(38)43-28-26-30(41)36-16-23(31(11-10-18(36)3)13-24(42-4)35-44-31)37(26)15-21(27(28)39)29(40)34-14-19-8-9-20(32)12-22(19)33;/h8-9,12,15,17-18,23H,5-7,10-11,13-14,16H2,1-4H3,(H,34,40);1H/t18-,23+,31-;/m0./s1
• InChIKey: CRFISAXEXGHFAN-PUVHBARLSA-N
• XLogP: 4.33
• TPSA: 128.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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] 5-methylhexanoate;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] 5-methylhexanoate;molecular hydrogen (CID 176979827) 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] 5-methylhexanoate;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] 5-methylhexanoate;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] 5-methylhexanoate;molecular hydrogen is COC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OC(=O)CCCC(C)C)c2C3=O)C1.[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] 5-methylhexanoate;molecular hydrogen?

The InChIKey is CRFISAXEXGHFAN-PUVHBARLSA-N. The full InChI is InChI=1S/C31H36F2N4O7.H2/c1-17(2)6-5-7-25(38)43-28-26-30(41)36-16-23(31(11-10-18(36)3)13-24(42-4)35-44-31)37(26)15-21(27(28)39)29(40)34-14-19-8-9-20(32)12-22(19)33;/h8-9,12,15,17-18,23H,5-7,10-11,13-14,16H2,1-4H3,(H,34,40);1H/t18-,23+,31-;/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] 5-methylhexanoate;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] 5-methylhexanoate;molecular hydrogen has a molecular weight of 616.66 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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] 5-methylhexanoate;molecular hydrogen is sourced from PubChem (CID 176979827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).