N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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

C29H29ClFN3O6 — CID 177261489

About N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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

N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 177261489) has the molecular formula C29H29ClFN3O6 and a molecular weight of 570.02 g/mol. Its IUPAC name is N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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: N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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: 177261489
• Molecular Formula: C29H29ClFN3O6
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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: CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)CO)CC3
• InChI: InChI=1S/C29H29ClFN3O6/c1-5-29(40-28(2,3)4)16-8-20-25-14(10-34(20)26(37)15(16)12-39-27(29)38)23-18(32-21(36)11-35)7-6-13-22(23)19(33-25)9-17(31)24(13)30/h8-9,18,35H,5-7,10-12H2,1-4H3,(H,32,36)/t18-,29-/m0/s1
• InChIKey: IBMAQJPHHUEAHT-YRVHBCJASA-N
• XLogP: 3.79
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 177261489) is N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)CO)CC3.

What is the InChIKey of N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 IBMAQJPHHUEAHT-YRVHBCJASA-N. The full InChI is InChI=1S/C29H29ClFN3O6/c1-5-29(40-28(2,3)4)16-8-20-25-14(10-34(20)26(37)15(16)12-39-27(29)38)23-18(32-21(36)11-35)7-6-13-22(23)19(33-25)9-17(31)24(13)30/h8-9,18,35H,5-7,10-12H2,1-4H3,(H,32,36)/t18-,29-/m0/s1.

What are the key properties of N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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?

N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 570.02 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-[(2-methylpropan-2-yl)oxy]-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 177261489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).