15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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

C34H29FN6O3 — CID 58743940

IUPAC15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C34H29FN6O3/c1-39(15-10-24-9-4-5-11-37-24)34(43)26-20-41-28-17-22-7-2-3-8-23(22)18-29(28)44-33-30(27(35)19-25(31(33)41)32(26)42)38-12-6-14-40-16-13-36-21-40/h2-5,7-9,11,13,16-21,38H,6,10,12,14-15H2,1H3
InChIKeyCPRNEYKXAHEQMS-UHFFFAOYSA-N
MW588.64 g/mol
LogP5.80
Rot. Bonds9

About 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 58743940) has the molecular formula C34H29FN6O3 and a molecular weight of 588.64 g/mol. Its IUPAC name is 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 CID58743940
Molecular FormulaC34H29FN6O3
Molecular Weight588.64 g/mol
Exact Mass588.23
IUPAC Name15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C34H29FN6O3/c1-39(15-10-24-9-4-5-11-37-24)34(43)26-20-41-28-17-22-7-2-3-8-23(22)18-29(28)44-33-30(27(35)19-25(31(33)41)32(26)42)38-12-6-14-40-16-13-36-21-40/h2-5,7-9,11,13,16-21,38H,6,10,12,14-15H2,1H3
InChIKeyCPRNEYKXAHEQMS-UHFFFAOYSA-N
XLogP5.80
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 58743940) is 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 CPRNEYKXAHEQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O3/c1-39(15-10-24-9-4-5-11-37-24)34(43)26-20-41-28-17-22-7-2-3-8-23(22)18-29(28)44-33-30(27(35)19-25(31(33)41)32(26)42)38-12-6-14-40-16-13-36-21-40/h2-5,7-9,11,13,16-21,38H,6,10,12,14-15H2,1H3.
What are the key properties of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 588.64 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 58743940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).