15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C33H36FN5O4 — CID 11284710

IUPAC15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C33H36FN5O4/c34-26-20-24-30-32(29(26)35-9-13-37-10-3-4-11-37)43-28-19-23-7-2-1-6-22(23)18-27(28)39(30)21-25(31(24)40)33(41)36-8-5-12-38-14-16-42-17-15-38/h1-2,6-7,18-21,35H,3-5,8-17H2,(H,36,41)
InChIKeyFIYRQPUQXQOZIO-UHFFFAOYSA-N
MW585.68 g/mol
LogP4.35
Rot. Bonds9

About 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 11284710) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

Compound Name15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
PubChem CID11284710
Molecular FormulaC33H36FN5O4
Molecular Weight585.68 g/mol
Exact Mass585.28
IUPAC Name15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C33H36FN5O4/c34-26-20-24-30-32(29(26)35-9-13-37-10-3-4-11-37)43-28-19-23-7-2-1-6-22(23)18-27(28)39(30)21-25(31(24)40)33(41)36-8-5-12-38-14-16-42-17-15-38/h1-2,6-7,18-21,35H,3-5,8-17H2,(H,36,41)
InChIKeyFIYRQPUQXQOZIO-UHFFFAOYSA-N
XLogP4.35
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The IUPAC name of 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 11284710) is 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.
What is the SMILES notation for 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The canonical SMILES for 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is O=C(NCCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The InChIKey is FIYRQPUQXQOZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O4/c34-26-20-24-30-32(29(26)35-9-13-37-10-3-4-11-37)43-28-19-23-7-2-1-6-22(23)18-27(28)39(30)21-25(31(24)40)33(41)36-8-5-12-38-14-16-42-17-15-38/h1-2,6-7,18-21,35H,3-5,8-17H2,(H,36,41).
What are the key properties of 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 11284710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).