(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

C33H38FN5O6 — CID 170504003

IUPAC(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3c4c(nn3C)CCCC4)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C33H38FN5O6/c1-38-32(24-5-3-4-6-25(24)37-38)33(42)39-12-11-27-26(18-39)36-31(41)19-44-29-15-20(7-9-28(29)43-2)8-10-30(40)35-17-21-13-22(34)16-23(14-21)45-27/h7,9,13-16,26-27H,3-6,8,10-12,17-19H2,1-2H3,(H,35,40)(H,36,41)/t26-,27-/m1/s1
InChIKeyARKZDSFGOSGVFQ-KAYWLYCHSA-N
MW619.69 g/mol
LogP2.87
Rot. Bonds2

About (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

(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 (PubChem CID 170504003) has the molecular formula C33H38FN5O6 and a molecular weight of 619.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170504003
Molecular FormulaC33H38FN5O6
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC Name(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3c4c(nn3C)CCCC4)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C33H38FN5O6/c1-38-32(24-5-3-4-6-25(24)37-38)33(42)39-12-11-27-26(18-39)36-31(41)19-44-29-15-20(7-9-28(29)43-2)8-10-30(40)35-17-21-13-22(34)16-23(14-21)45-27/h7,9,13-16,26-27H,3-6,8,10-12,17-19H2,1-2H3,(H,35,40)(H,36,41)/t26-,27-/m1/s1
InChIKeyARKZDSFGOSGVFQ-KAYWLYCHSA-N
XLogP2.87
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.69
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-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 170510628
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-(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-(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)-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-[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)-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-(2-methyl-4-phenylpyrimidine-5-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 170503549
(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-(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3c4c(nn3C)CCCC4)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is ARKZDSFGOSGVFQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H38FN5O6/c1-38-32(24-5-3-4-6-25(24)37-38)33(42)39-12-11-27-26(18-39)36-31(41)19-44-29-15-20(7-9-28(29)43-2)8-10-30(40)35-17-21-13-22(34)16-23(14-21)45-27/h7,9,13-16,26-27H,3-6,8,10-12,17-19H2,1-2H3,(H,35,40)(H,36,41)/t26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 619.69 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170504003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).