methyl (E)-2-[(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]-3-methoxyprop-2-enoate

C25H33FN2O6 — CID 146389185

IUPACmethyl (E)-2-[(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]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(F)cc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H33FN2O6/c1-5-15-13-28-7-6-24-22-19(10-16(26)11-20(22)31-3)27-25(24,34-9-8-33-24)21(28)12-17(15)18(14-30-2)23(29)32-4/h10-11,14-15,17,21,27H,5-9,12-13H2,1-4H3/b18-14+/t15-,17+,21+,24+,25+/m1/s1
InChIKeyQNIRXSOHKUYNKK-HGPKJIKASA-N
MW476.55 g/mol
LogP3.02
Rot. Bonds5

About methyl (E)-2-[(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]-3-methoxyprop-2-enoate

methyl (E)-2-[(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]-3-methoxyprop-2-enoate (PubChem CID 146389185) has the molecular formula C25H33FN2O6 and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl (E)-2-[(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]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(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]-3-methoxyprop-2-enoate
PubChem CID146389185
Molecular FormulaC25H33FN2O6
Molecular Weight476.55 g/mol
Exact Mass476.23
IUPAC Namemethyl (E)-2-[(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]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(F)cc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H33FN2O6/c1-5-15-13-28-7-6-24-22-19(10-16(26)11-20(22)31-3)27-25(24,34-9-8-33-24)21(28)12-17(15)18(14-30-2)23(29)32-4/h10-11,14-15,17,21,27H,5-9,12-13H2,1-4H3/b18-14+/t15-,17+,21+,24+,25+/m1/s1
InChIKeyQNIRXSOHKUYNKK-HGPKJIKASA-N
XLogP3.02
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 methyl (E)-2-[(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]-3-methoxyprop-2-enoate 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 methyl (E)-2-[(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]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(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]-3-methoxyprop-2-enoate (CID 146389185) is methyl (E)-2-[(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]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(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]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(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]-3-methoxyprop-2-enoate 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)OC.
What is the InChIKey of methyl (E)-2-[(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]-3-methoxyprop-2-enoate?
The InChIKey is QNIRXSOHKUYNKK-HGPKJIKASA-N. The full InChI is InChI=1S/C25H33FN2O6/c1-5-15-13-28-7-6-24-22-19(10-16(26)11-20(22)31-3)27-25(24,34-9-8-33-24)21(28)12-17(15)18(14-30-2)23(29)32-4/h10-11,14-15,17,21,27H,5-9,12-13H2,1-4H3/b18-14+/t15-,17+,21+,24+,25+/m1/s1.
What are the key properties of methyl (E)-2-[(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]-3-methoxyprop-2-enoate?
methyl (E)-2-[(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]-3-methoxyprop-2-enoate has a molecular weight of 476.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(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]-3-methoxyprop-2-enoate is sourced from PubChem (CID 146389185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).