2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide

C29H28FN3O6 — CID 170524181

About 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide

2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide (PubChem CID 170524181) has the molecular formula C29H28FN3O6 and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
• PubChem CID: 170524181
• Molecular Formula: C29H28FN3O6
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
• SMILES: [2H]C(O)(C(=O)N[C@@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC)C1CC1
• InChI: InChI=1S/C29H28FN3O6/c1-3-29(38)17-8-21-24-15(10-33(21)27(36)16(17)11-39-28(29)37)23-19(32-26(35)25(34)13-4-5-13)7-6-14-12(2)18(30)9-20(31-24)22(14)23/h8-9,13,19,25,34,38H,3-7,10-11H2,1-2H3,(H,32,35)/t19-,25?,29+/m1/s1/i25D
• InChIKey: ODYAHADGPIHDQN-YBBLKNBDSA-N
• XLogP: 2.40
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide?

The IUPAC name of 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide (CID 170524181) is 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide.

What is the SMILES notation for 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide?

The canonical SMILES for 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide is [2H]C(O)(C(=O)N[C@@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC)C1CC1.

What is the InChIKey of 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide?

The InChIKey is ODYAHADGPIHDQN-YBBLKNBDSA-N. The full InChI is InChI=1S/C29H28FN3O6/c1-3-29(38)17-8-21-24-15(10-33(21)27(36)16(17)11-39-28(29)37)23-19(32-26(35)25(34)13-4-5-13)7-6-14-12(2)18(30)9-20(31-24)22(14)23/h8-9,13,19,25,34,38H,3-7,10-11H2,1-2H3,(H,32,35)/t19-,25?,29+/m1/s1/i25D.

What are the key properties of 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide?

2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide has a molecular weight of 534.56 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2-deuterio-N-[(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide is sourced from PubChem (CID 170524181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).