14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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

C37H42FN5O4 — CID 58745226

About 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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

14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58745226) has the molecular formula C37H42FN5O4 and a molecular weight of 639.77 g/mol. Its IUPAC name is 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 Name: 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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: 58745226
• Molecular Formula: C37H42FN5O4
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.32
• IUPAC Name: 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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
• SMILES: CCN(CC)C(=O)C1CCCN(c2c(F)cc3c(=O)c(C(=O)NCCC4CCCN4C)cn4c3c2Oc2cc3ccccc3cc2-4)C1
• InChI: InChI=1S/C37H42FN5O4/c1-4-41(5-2)37(46)25-12-8-17-42(21-25)33-29(38)20-27-32-35(33)47-31-19-24-11-7-6-10-23(24)18-30(31)43(32)22-28(34(27)44)36(45)39-15-14-26-13-9-16-40(26)3/h6-7,10-11,18-20,22,25-26H,4-5,8-9,12-17,21H2,1-3H3,(H,39,45)
• InChIKey: IQLIVTKBBNWLCK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58745226) is 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 CCN(CC)C(=O)C1CCCN(c2c(F)cc3c(=O)c(C(=O)NCCC4CCCN4C)cn4c3c2Oc2cc3ccccc3cc2-4)C1.

What is the InChIKey of 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 IQLIVTKBBNWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O4/c1-4-41(5-2)37(46)25-12-8-17-42(21-25)33-29(38)20-27-32-35(33)47-31-19-24-11-7-6-10-23(24)18-30(31)43(32)22-28(34(27)44)36(45)39-15-14-26-13-9-16-40(26)3/h6-7,10-11,18-20,22,25-26H,4-5,8-9,12-17,21H2,1-3H3,(H,39,45).

What are the key properties of 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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?

14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 639.77 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58745226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).