15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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

C33H36FN5O3 — CID 58744320

About 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 58744320) has the molecular formula C33H36FN5O3 and a molecular weight of 569.68 g/mol. Its IUPAC name is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 Name: 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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: 58744320
• Molecular Formula: C33H36FN5O3
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.28
• IUPAC Name: 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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
• SMILES: CN1CCCC1CCNC(=O)c1cn2c3c(c(NCC4CCNCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C33H36FN5O3/c1-38-14-4-7-23(38)10-13-36-33(41)25-19-39-27-15-21-5-2-3-6-22(21)16-28(27)42-32-29(37-18-20-8-11-35-12-9-20)26(34)17-24(30(32)39)31(25)40/h2-3,5-6,15-17,19-20,23,35,37H,4,7-14,18H2,1H3,(H,36,41)
• InChIKey: SZBJSXODPZYGHE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 58744320) is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 CN1CCCC1CCNC(=O)c1cn2c3c(c(NCC4CCNCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 SZBJSXODPZYGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3/c1-38-14-4-7-23(38)10-13-36-33(41)25-19-39-27-15-21-5-2-3-6-22(21)16-28(27)42-32-29(37-18-20-8-11-35-12-9-20)26(34)17-24(30(32)39)31(25)40/h2-3,5-6,15-17,19-20,23,35,37H,4,7-14,18H2,1H3,(H,36,41).

What are the key properties of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 569.68 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 58744320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).