(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

C29H36FN3O6 — CID 169417294

IUPAC(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CC(C)C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C29H36FN3O6/c1-18(2)10-29(36)33-9-8-24-23(16-33)32-28(35)17-38-26-13-19(4-6-25(26)37-3)5-7-27(34)31-15-20-11-21(30)14-22(12-20)39-24/h4,6,11-14,18,23-24H,5,7-10,15-17H2,1-3H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1
InChIKeyLUCUGCUOQRCCTH-DNQXCXABSA-N
MW541.62 g/mol
LogP2.99
Rot. Bonds3

About (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

(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 (PubChem CID 169417294) has the molecular formula C29H36FN3O6 and a molecular weight of 541.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169417294
Molecular FormulaC29H36FN3O6
Molecular Weight541.62 g/mol
Exact Mass541.26
IUPAC Name(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CC(C)C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C29H36FN3O6/c1-18(2)10-29(36)33-9-8-24-23(16-33)32-28(35)17-38-26-13-19(4-6-25(26)37-3)5-7-27(34)31-15-20-11-21(30)14-22(12-20)39-24/h4,6,11-14,18,23-24H,5,7-10,15-17H2,1-3H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1
InChIKeyLUCUGCUOQRCCTH-DNQXCXABSA-N
XLogP2.99
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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-[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
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
(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
methyl 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-hexaen-6-yl]methyl]benzoate
CID 171388315

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CC(C)C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is LUCUGCUOQRCCTH-DNQXCXABSA-N. The full InChI is InChI=1S/C29H36FN3O6/c1-18(2)10-29(36)33-9-8-24-23(16-33)32-28(35)17-38-26-13-19(4-6-25(26)37-3)5-7-27(34)31-15-20-11-21(30)14-22(12-20)39-24/h4,6,11-14,18,23-24H,5,7-10,15-17H2,1-3H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.62 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169417294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).