(3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

C29H36FN3O7 — CID 170512459

IUPAC(3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
SMILESCCOCCC(=O)N1CC[C@H]2Oc3cc(F)cc(c3)CNC(=O)CCc3ccc(OC)c(c3)OCC(=O)N[C@@H]2C1
InChIInChI=1S/C29H36FN3O7/c1-3-38-11-9-29(36)33-10-8-24-23(17-33)32-28(35)18-39-26-14-19(4-6-25(26)37-2)5-7-27(34)31-16-20-12-21(30)15-22(13-20)40-24/h4,6,12-15,23-24H,3,5,7-11,16-18H2,1-2H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1
InChIKeyKBXCXLGGWASXKR-DNQXCXABSA-N
MW557.62 g/mol
LogP2.37
Rot. Bonds5

About (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

(3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (PubChem CID 170512459) has the molecular formula C29H36FN3O7 and a molecular weight of 557.62 g/mol. Its IUPAC name is (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

Molecular Properties

Compound Name(3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
PubChem CID170512459
Molecular FormulaC29H36FN3O7
Molecular Weight557.62 g/mol
Exact Mass557.25
IUPAC Name(3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
SMILESCCOCCC(=O)N1CC[C@H]2Oc3cc(F)cc(c3)CNC(=O)CCc3ccc(OC)c(c3)OCC(=O)N[C@@H]2C1
InChIInChI=1S/C29H36FN3O7/c1-3-38-11-9-29(36)33-10-8-24-23(17-33)32-28(35)18-39-26-14-19(4-6-25(26)37-2)5-7-27(34)31-16-20-12-21(30)15-22(13-20)40-24/h4,6,12-15,23-24H,3,5,7-11,16-18H2,1-2H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1
InChIKeyKBXCXLGGWASXKR-DNQXCXABSA-N
XLogP2.37
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione with MolForge

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Related Compounds

(3R,8R)-25-fluoro-14-methoxy-6-(3-methylbutanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169417294
(3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170506431
(3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170502595
(3R,8R)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169421572
(3R,8R)-25-fluoro-14-methoxy-6-[3-(4-oxoquinazolin-3-yl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169410774
(3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride
CID 171707328
(3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169419874
3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-6-carbonyl]benzonitrile
CID 170502339
(3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170505409
(3R,8R)-25-fluoro-6-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169421478
(3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170504958
(3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170504003

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
The IUPAC name of (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (CID 170512459) is (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.
What is the SMILES notation for (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
The canonical SMILES for (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is CCOCCC(=O)N1CC[C@H]2Oc3cc(F)cc(c3)CNC(=O)CCc3ccc(OC)c(c3)OCC(=O)N[C@@H]2C1.
What is the InChIKey of (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
The InChIKey is KBXCXLGGWASXKR-DNQXCXABSA-N. The full InChI is InChI=1S/C29H36FN3O7/c1-3-38-11-9-29(36)33-10-8-24-23(17-33)32-28(35)18-39-26-14-19(4-6-25(26)37-2)5-7-27(34)31-16-20-12-21(30)15-22(13-20)40-24/h4,6,12-15,23-24H,3,5,7-11,16-18H2,1-2H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1.
What are the key properties of (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
(3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione has a molecular weight of 557.62 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is sourced from PubChem (CID 170512459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).