ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate

C28H21FN4O5 — CID 58744984

IUPACethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cn2c3c(c(-n4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C28H21FN4O5/c1-2-37-22(34)9-10-31-28(36)19-14-33-23-17-6-4-3-5-16(17)7-8-21(23)38-27-24(33)18(26(19)35)13-20(29)25(27)32-12-11-30-15-32/h3-8,11-15H,2,9-10H2,1H3,(H,31,36)
InChIKeyAXJZPOGYHDPWTH-UHFFFAOYSA-N
MW512.50 g/mol
LogP4.26
Rot. Bonds6

About ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate

ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate (PubChem CID 58744984) has the molecular formula C28H21FN4O5 and a molecular weight of 512.50 g/mol. Its IUPAC name is ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate
PubChem CID58744984
Molecular FormulaC28H21FN4O5
Molecular Weight512.50 g/mol
Exact Mass512.15
IUPAC Nameethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cn2c3c(c(-n4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C28H21FN4O5/c1-2-37-22(34)9-10-31-28(36)19-14-33-23-17-6-4-3-5-16(17)7-8-21(23)38-27-24(33)18(26(19)35)13-20(29)25(27)32-12-11-30-15-32/h3-8,11-15H,2,9-10H2,1H3,(H,31,36)
InChIKeyAXJZPOGYHDPWTH-UHFFFAOYSA-N
XLogP4.26
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate (CID 58744984) is ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cn2c3c(c(-n4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2.
What is the InChIKey of ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate?
The InChIKey is AXJZPOGYHDPWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O5/c1-2-37-22(34)9-10-31-28(36)19-14-33-23-17-6-4-3-5-16(17)7-8-21(23)38-27-24(33)18(26(19)35)13-20(29)25(27)32-12-11-30-15-32/h3-8,11-15H,2,9-10H2,1H3,(H,31,36).
What are the key properties of ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate?
ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate has a molecular weight of 512.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(15-fluoro-14-imidazol-1-yl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl)amino]propanoate is sourced from PubChem (CID 58744984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).