15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide

C32H28FN7O3 — CID 58743932

IUPAC15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C32H28FN7O3/c33-25-17-23-29-31(27(25)36-9-3-13-38-15-11-34-19-38)43-26-8-7-21-5-1-2-6-22(21)28(26)40(29)18-24(30(23)41)32(42)37-10-4-14-39-16-12-35-20-39/h1-2,5-8,11-12,15-20,36H,3-4,9-10,13-14H2,(H,37,42)
InChIKeyINCFLTBFSLSHJG-UHFFFAOYSA-N
MW577.62 g/mol
LogP5.10
Rot. Bonds10

About 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide

15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide (PubChem CID 58743932) has the molecular formula C32H28FN7O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide.

Molecular Properties

Compound Name15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide
PubChem CID58743932
Molecular FormulaC32H28FN7O3
Molecular Weight577.62 g/mol
Exact Mass577.22
IUPAC Name15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C32H28FN7O3/c33-25-17-23-29-31(27(25)36-9-3-13-38-15-11-34-19-38)43-26-8-7-21-5-1-2-6-22(21)28(26)40(29)18-24(30(23)41)32(42)37-10-4-14-39-16-12-35-20-39/h1-2,5-8,11-12,15-20,36H,3-4,9-10,13-14H2,(H,37,42)
InChIKeyINCFLTBFSLSHJG-UHFFFAOYSA-N
XLogP5.10
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide?
The IUPAC name of 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide (CID 58743932) is 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide.
What is the SMILES notation for 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide?
The canonical SMILES for 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide is O=C(NCCCn1ccnc1)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2.
What is the InChIKey of 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide?
The InChIKey is INCFLTBFSLSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O3/c33-25-17-23-29-31(27(25)36-9-3-13-38-15-11-34-19-38)43-26-8-7-21-5-1-2-6-22(21)28(26)40(29)18-24(30(23)41)32(42)37-10-4-14-39-16-12-35-20-39/h1-2,5-8,11-12,15-20,36H,3-4,9-10,13-14H2,(H,37,42).
What are the key properties of 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide?
15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N-(3-imidazol-1-ylpropyl)-14-(3-imidazol-1-ylpropylamino)-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-carboxamide is sourced from PubChem (CID 58743932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).