methyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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

C25H32F2N2O6 — CID 146389159

IUPACmethyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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(Nc3c(F)c(F)cc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H32F2N2O6/c1-5-14-12-29-7-6-24-20-18(32-3)11-17(26)21(27)22(20)28-25(24,35-9-8-34-24)19(29)10-15(14)16(13-31-2)23(30)33-4/h11,13-15,19,28H,5-10,12H2,1-4H3/b16-13+/t14-,15+,19+,24+,25+/m1/s1
InChIKeySUONYAABFZGAGT-QCVWRSFKSA-N
MW494.54 g/mol
LogP3.16
Rot. Bonds5

About methyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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-14,15-difluoro-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 146389159) has the molecular formula C25H32F2N2O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is methyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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-14,15-difluoro-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 CID146389159
Molecular FormulaC25H32F2N2O6
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Namemethyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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(Nc3c(F)c(F)cc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H32F2N2O6/c1-5-14-12-29-7-6-24-20-18(32-3)11-17(26)21(27)22(20)28-25(24,35-9-8-34-24)19(29)10-15(14)16(13-31-2)23(30)33-4/h11,13-15,19,28H,5-10,12H2,1-4H3/b16-13+/t14-,15+,19+,24+,25+/m1/s1
InChIKeySUONYAABFZGAGT-QCVWRSFKSA-N
XLogP3.16
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.16
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-14,15-difluoro-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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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-14,15-difluoro-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 146389159) is methyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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-14,15-difluoro-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-14,15-difluoro-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(Nc3c(F)c(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-14,15-difluoro-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 SUONYAABFZGAGT-QCVWRSFKSA-N. The full InChI is InChI=1S/C25H32F2N2O6/c1-5-14-12-29-7-6-24-20-18(32-3)11-17(26)21(27)22(20)28-25(24,35-9-8-34-24)19(29)10-15(14)16(13-31-2)23(30)33-4/h11,13-15,19,28H,5-10,12H2,1-4H3/b16-13+/t14-,15+,19+,24+,25+/m1/s1.
What are the key properties of methyl (E)-2-[(1S,2S,4S,5S,10S)-5-ethyl-14,15-difluoro-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-14,15-difluoro-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 494.54 g/mol, XLogP of 3.16, 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-14,15-difluoro-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 146389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).