methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

C33H33ClF2N6O6 — CID 152950105

About methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (PubChem CID 152950105) has the molecular formula C33H33ClF2N6O6 and a molecular weight of 683.11 g/mol. Its IUPAC name is methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• PubChem CID: 152950105
• Molecular Formula: C33H33ClF2N6O6
• Molecular Weight: 683.11 g/mol
• Exact Mass: 682.21
• IUPAC Name: methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)N1CC(O)C1)CCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc(C#N)c-2[nH]1
• InChI: InChI=1S/C33H33ClF2N6O6/c1-47-27(44)13-17-6-7-19-23(12-17)38-22(32(45)41-15-18(43)16-41)4-2-3-5-25(31-39-24(14-37)30(19)40-31)42-11-10-26(48-33(42)46)28-21(35)9-8-20(34)29(28)36/h6-9,12,18,22,25-26,38,43H,2-5,10-11,13,15-16H2,1H3,(H,39,40)/t22-,25+,26?/m1/s1
• InChIKey: UONJOUDYHULNLD-ZQLHYOEWSA-N
• XLogP: 4.78
• TPSA: 160.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The IUPAC name of methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 152950105) is methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)N1CC(O)C1)CCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc(C#N)c-2[nH]1.

What is the InChIKey of methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The InChIKey is UONJOUDYHULNLD-ZQLHYOEWSA-N. The full InChI is InChI=1S/C33H33ClF2N6O6/c1-47-27(44)13-17-6-7-19-23(12-17)38-22(32(45)41-15-18(43)16-41)4-2-3-5-25(31-39-24(14-37)30(19)40-31)42-11-10-26(48-33(42)46)28-21(35)9-8-20(34)29(28)36/h6-9,12,18,22,25-26,38,43H,2-5,10-11,13,15-16H2,1H3,(H,39,40)/t22-,25+,26?/m1/s1.

What are the key properties of methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate has a molecular weight of 683.11 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-9-(3-hydroxyazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is sourced from PubChem (CID 152950105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).