ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate

C30H23FN4O5 — CID 58727397

IUPACethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C30H23FN4O5/c1-2-38-30(37)20-15-35-22-14-24-18(17-6-3-4-7-23(17)39-24)13-25(22)40-29-26(21(31)12-19(27(29)35)28(20)36)33-8-5-10-34-11-9-32-16-34/h3-4,6-7,9,11-16,33H,2,5,8,10H2,1H3
InChIKeyBWXAPKCEZSBPEB-UHFFFAOYSA-N
MW538.54 g/mol
LogP6.01
Rot. Bonds7

About ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate

ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate (PubChem CID 58727397) has the molecular formula C30H23FN4O5 and a molecular weight of 538.54 g/mol. Its IUPAC name is ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate.

Molecular Properties

Compound Nameethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate
PubChem CID58727397
Molecular FormulaC30H23FN4O5
Molecular Weight538.54 g/mol
Exact Mass538.17
IUPAC Nameethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C30H23FN4O5/c1-2-38-30(37)20-15-35-22-14-24-18(17-6-3-4-7-23(17)39-24)13-25(22)40-29-26(21(31)12-19(27(29)35)28(20)36)33-8-5-10-34-11-9-32-16-34/h3-4,6-7,9,11-16,33H,2,5,8,10H2,1H3
InChIKeyBWXAPKCEZSBPEB-UHFFFAOYSA-N
XLogP6.01
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate 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 ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate?
The IUPAC name of ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate (CID 58727397) is ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate.
What is the SMILES notation for ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate?
The canonical SMILES for ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate is CCOC(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate?
The InChIKey is BWXAPKCEZSBPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O5/c1-2-38-30(37)20-15-35-22-14-24-18(17-6-3-4-7-23(17)39-24)13-25(22)40-29-26(21(31)12-19(27(29)35)28(20)36)33-8-5-10-34-11-9-32-16-34/h3-4,6-7,9,11-16,33H,2,5,8,10H2,1H3.
What are the key properties of ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate?
ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate has a molecular weight of 538.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylate is sourced from PubChem (CID 58727397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).