15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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

C28H24FN5O3 — CID 58744015

IUPAC15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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
SMILESCN(C)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C28H24FN5O3/c1-32(2)28(36)20-15-34-22-12-17-6-3-4-7-18(17)13-23(22)37-27-24(21(29)14-19(25(27)34)26(20)35)31-8-5-10-33-11-9-30-16-33/h3-4,6-7,9,11-16,31H,5,8,10H2,1-2H3
InChIKeyXRPKGKIIUQCJKT-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.79
Rot. Bonds6

About 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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 58744015) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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 CID58744015
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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
SMILESCN(C)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C28H24FN5O3/c1-32(2)28(36)20-15-34-22-12-17-6-3-4-7-18(17)13-23(22)37-27-24(21(29)14-19(25(27)34)26(20)35)31-8-5-10-33-11-9-30-16-33/h3-4,6-7,9,11-16,31H,5,8,10H2,1-2H3
InChIKeyXRPKGKIIUQCJKT-UHFFFAOYSA-N
XLogP4.79
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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 58744015) is 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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 CN(C)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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 XRPKGKIIUQCJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-32(2)28(36)20-15-34-22-12-17-6-3-4-7-18(17)13-23(22)37-27-24(21(29)14-19(25(27)34)26(20)35)31-8-5-10-33-11-9-30-16-33/h3-4,6-7,9,11-16,31H,5,8,10H2,1-2H3.
What are the key properties of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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 497.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N,N-dimethyl-18-oxo-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 58744015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).