(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-hydroxy-4-methoxybut-3-en-2-one

C25H33FN2O6 — CID 160747158

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-hydroxy-4-methoxybut-3-en-2-one
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(F)cc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO
InChIInChI=1S/C25H33FN2O6/c1-4-15-12-28-6-5-24-23-19(9-16(26)10-21(23)32-3)27-25(24,34-8-7-33-24)22(28)11-17(15)18(14-31-2)20(30)13-29/h9-10,14-15,17,22,27,29H,4-8,11-13H2,1-3H3/b18-14+/t15-,17+,22+,24+,25+/m1/s1
InChIKeyRWIJULAEYVYTNG-OFKHVHPMSA-N
MW476.55 g/mol
LogP2.41
Rot. Bonds6

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-hydroxy-4-methoxybut-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-hydroxy-4-methoxybut-3-en-2-one (PubChem CID 160747158) has the molecular formula C25H33FN2O6 and a molecular weight of 476.55 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-hydroxy-4-methoxybut-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-hydroxy-4-methoxybut-3-en-2-one
PubChem CID160747158
Molecular FormulaC25H33FN2O6
Molecular Weight476.55 g/mol
Exact Mass476.23
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-hydroxy-4-methoxybut-3-en-2-one
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(F)cc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO
InChIInChI=1S/C25H33FN2O6/c1-4-15-12-28-6-5-24-23-19(9-16(26)10-21(23)32-3)27-25(24,34-8-7-33-24)22(28)11-17(15)18(14-31-2)20(30)13-29/h9-10,14-15,17,22,27,29H,4-8,11-13H2,1-3H3/b18-14+/t15-,17+,22+,24+,25+/m1/s1
InChIKeyRWIJULAEYVYTNG-OFKHVHPMSA-N
XLogP2.41
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-hydroxy-4-methoxybut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxy-4-methoxybut-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-hydroxy-4-methoxybut-3-en-2-one (CID 160747158) 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-hydroxy-4-methoxybut-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-hydroxy-4-methoxybut-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-hydroxy-4-methoxybut-3-en-2-one is CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(F)cc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO.
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-hydroxy-4-methoxybut-3-en-2-one?
The InChIKey is RWIJULAEYVYTNG-OFKHVHPMSA-N. The full InChI is InChI=1S/C25H33FN2O6/c1-4-15-12-28-6-5-24-23-19(9-16(26)10-21(23)32-3)27-25(24,34-8-7-33-24)22(28)11-17(15)18(14-31-2)20(30)13-29/h9-10,14-15,17,22,27,29H,4-8,11-13H2,1-3H3/b18-14+/t15-,17+,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-hydroxy-4-methoxybut-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-hydroxy-4-methoxybut-3-en-2-one has a molecular weight of 476.55 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-hydroxy-4-methoxybut-3-en-2-one is sourced from PubChem (CID 160747158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).