(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one

C25H33FN2O5 — CID 159460903

IUPAC(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one
SMILESC/C=C(/C(=O)CO)[C@H]1C[C@@H]2N(CC[C@@]34OCCO[C@@]23Nc2cc(F)cc(OC)c24)C[C@H]1CC
InChIInChI=1S/C25H33FN2O5/c1-4-15-13-28-7-6-24-23-19(10-16(26)11-21(23)31-3)27-25(24,33-9-8-32-24)22(28)12-18(15)17(5-2)20(30)14-29/h5,10-11,15,18,22,27,29H,4,6-9,12-14H2,1-3H3/b17-5+/t15-,18+,22+,24+,25+/m1/s1
InChIKeyCAYGKTDZGCKYDI-CFQXPVGRSA-N
MW460.55 g/mol
LogP2.83
Rot. Bonds5

About (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one

(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one (PubChem CID 159460903) has the molecular formula C25H33FN2O5 and a molecular weight of 460.55 g/mol. Its IUPAC name is (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one
PubChem CID159460903
Molecular FormulaC25H33FN2O5
Molecular Weight460.55 g/mol
Exact Mass460.24
IUPAC Name(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one
SMILESC/C=C(/C(=O)CO)[C@H]1C[C@@H]2N(CC[C@@]34OCCO[C@@]23Nc2cc(F)cc(OC)c24)C[C@H]1CC
InChIInChI=1S/C25H33FN2O5/c1-4-15-13-28-7-6-24-23-19(10-16(26)11-21(23)31-3)27-25(24,33-9-8-32-24)22(28)12-18(15)17(5-2)20(30)14-29/h5,10-11,15,18,22,27,29H,4,6-9,12-14H2,1-3H3/b17-5+/t15-,18+,22+,24+,25+/m1/s1
InChIKeyCAYGKTDZGCKYDI-CFQXPVGRSA-N
XLogP2.83
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one (CID 159460903) is (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one is C/C=C(/C(=O)CO)[C@H]1C[C@@H]2N(CC[C@@]34OCCO[C@@]23Nc2cc(F)cc(OC)c24)C[C@H]1CC.
What is the InChIKey of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one?
The InChIKey is CAYGKTDZGCKYDI-CFQXPVGRSA-N. The full InChI is InChI=1S/C25H33FN2O5/c1-4-15-13-28-7-6-24-23-19(10-16(26)11-21(23)31-3)27-25(24,33-9-8-32-24)22(28)12-18(15)17(5-2)20(30)14-29/h5,10-11,15,18,22,27,29H,4,6-9,12-14H2,1-3H3/b17-5+/t15-,18+,22+,24+,25+/m1/s1.
What are the key properties of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one?
(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one has a molecular weight of 460.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-14-fluoro-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1-hydroxypent-3-en-2-one is sourced from PubChem (CID 159460903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).