(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

C33H36FN3O6 — CID 131912937

IUPAC(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O
InChIInChI=1S/C33H36FN3O6/c1-4-36-19-31(38)35-29-18-37(32(39)23-8-10-25(34)11-9-23)13-12-30(29)41-20-22-6-5-7-26(14-22)43-28-16-24(33(36)40)15-27(17-28)42-21(2)3/h5-11,14-17,21,29-30H,4,12-13,18-20H2,1-3H3,(H,35,38)/t29-,30-/m0/s1
InChIKeyJXNNSTIPGVWQRZ-KYJUHHDHSA-N
MW589.66 g/mol
LogP4.80
Rot. Bonds4

About (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (PubChem CID 131912937) has the molecular formula C33H36FN3O6 and a molecular weight of 589.66 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
PubChem CID131912937
Molecular FormulaC33H36FN3O6
Molecular Weight589.66 g/mol
Exact Mass589.26
IUPAC Name(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O
InChIInChI=1S/C33H36FN3O6/c1-4-36-19-31(38)35-29-18-37(32(39)23-8-10-25(34)11-9-23)13-12-30(29)41-20-22-6-5-7-26(14-22)43-28-16-24(33(36)40)15-27(17-28)42-21(2)3/h5-11,14-17,21,29-30H,4,12-13,18-20H2,1-3H3,(H,35,38)/t29-,30-/m0/s1
InChIKeyJXNNSTIPGVWQRZ-KYJUHHDHSA-N
XLogP4.80
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione with MolForge

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Related Compounds

(10S,15S)-19-ethyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131895143
(10S,15S)-19-ethyl-13-(2-methylimidazo[1,2-a]pyridine-8-carbonyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131921102
(10S,15S)-19-ethyl-23-propan-2-yloxy-13-(2-pyridin-3-ylacetyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131903773
(10S,15S)-19-ethyl-13-[4-(2-hydroxyethylsulfanyl)benzoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
CID 131921837
(10R,15S)-23-ethoxy-13-(furan-2-carbonyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131948466
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-23-ethoxy-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131897921
(10S,15S)-12-(1H-indole-6-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165425090
(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
CID 131928187
(10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
CID 131922156
(10S,15S)-12-(2,3-dihydro-1-benzofuran-5-carbonyl)-19-methyl-23-(2-methylpropoxy)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165424498
(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-(1H-pyrrole-2-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165418275
(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 165418958

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (CID 131912937) is (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O.
What is the InChIKey of (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The InChIKey is JXNNSTIPGVWQRZ-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H36FN3O6/c1-4-36-19-31(38)35-29-18-37(32(39)23-8-10-25(34)11-9-23)13-12-30(29)41-20-22-6-5-7-26(14-22)43-28-16-24(33(36)40)15-27(17-28)42-21(2)3/h5-11,14-17,21,29-30H,4,12-13,18-20H2,1-3H3,(H,35,38)/t29-,30-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione has a molecular weight of 589.66 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is sourced from PubChem (CID 131912937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).