15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide

C34H29FN6O3 — CID 58744745

About 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(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[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 58744745) 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[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

• Compound Name: 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
• PubChem CID: 58744745
• Molecular Formula: C34H29FN6O3
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.23
• IUPAC Name: 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
• SMILES: CN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2
• InChI: InChI=1S/C34H29FN6O3/c1-39(17-12-23-8-4-5-13-37-23)34(43)26-20-41-30-24-9-3-2-7-22(24)10-11-28(30)44-33-29(27(35)19-25(31(33)41)32(26)42)38-14-6-16-40-18-15-36-21-40/h2-5,7-11,13,15,18-21,38H,6,12,14,16-17H2,1H3
• InChIKey: YQEXROYEBVEOPL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?

The IUPAC name of 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 58744745) is 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide.

What is the SMILES notation for 15-fluoro-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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-14-(3-imidazol-1-ylpropylamino)-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-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 CN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2.

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[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?

The InChIKey is YQEXROYEBVEOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O3/c1-39(17-12-23-8-4-5-13-37-23)34(43)26-20-41-30-24-9-3-2-7-22(24)10-11-28(30)44-33-29(27(35)19-25(31(33)41)32(26)42)38-14-6-16-40-18-15-36-21-40/h2-5,7-11,13,15,18-21,38H,6,12,14,16-17H2,1H3.

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[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(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[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(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[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 58744745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).