13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

C31H38FN3O5 — CID 22046547

About 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (PubChem CID 22046547) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

Molecular Properties

• Compound Name: 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
• PubChem CID: 22046547
• Molecular Formula: C31H38FN3O5
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
• SMILES: C#Cc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCC(COC)CCNC(=O)CCC(=O)N3)CC2)c1
• InChI: InChI=1S/C31H38FN3O5/c1-3-21-5-4-6-24(13-21)31(10-11-31)34-18-28(36)27-16-23-14-25(32)17-26(15-23)40-20-22(19-39-2)9-12-33-29(37)7-8-30(38)35-27/h1,4-6,13-15,17,22,27-28,34,36H,7-12,16,18-20H2,2H3,(H,33,37)(H,35,38)
• InChIKey: LPENDBVUDSIKKY-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

The IUPAC name of 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (CID 22046547) is 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

What is the SMILES notation for 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

The canonical SMILES for 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is C#Cc1cccc(C2(NCC(O)C3Cc4cc(F)cc(c4)OCC(COC)CCNC(=O)CCC(=O)N3)CC2)c1.

What is the InChIKey of 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

The InChIKey is LPENDBVUDSIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-3-21-5-4-6-24(13-21)31(10-11-31)34-18-28(36)27-16-23-14-25(32)17-26(15-23)40-20-22(19-39-2)9-12-33-29(37)7-8-30(38)35-27/h1,4-6,13-15,17,22,27-28,34,36H,7-12,16,18-20H2,2H3,(H,33,37)(H,35,38).

What are the key properties of 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?

13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione has a molecular weight of 551.66 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is sourced from PubChem (CID 22046547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).