ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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

C35H44FN3O4 — CID 143457667

About ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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

ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 143457667) has the molecular formula C35H44FN3O4 and a molecular weight of 589.75 g/mol. Its IUPAC name is ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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: ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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: 143457667
• Molecular Formula: C35H44FN3O4
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.33
• IUPAC Name: ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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: CC.CCCCC(C)CCNC(=O)c1cn2c3c(c(NC(CO)C(C)C)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C33H38FN3O4.C2H6/c1-5-6-9-20(4)12-13-35-33(40)24-17-37-27-14-21-10-7-8-11-22(21)15-28(27)41-32-29(36-26(18-38)19(2)3)25(34)16-23(30(32)37)31(24)39;1-2/h7-8,10-11,14-17,19-20,26,36,38H,5-6,9,12-13,18H2,1-4H3,(H,35,40);1-2H3
• InChIKey: RBDXVTZZJOIICS-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 92.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 143457667) is ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 CC.CCCCC(C)CCNC(=O)c1cn2c3c(c(NC(CO)C(C)C)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 RBDXVTZZJOIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O4.C2H6/c1-5-6-9-20(4)12-13-35-33(40)24-17-37-27-14-21-10-7-8-11-22(21)15-28(27)41-32-29(36-26(18-38)19(2)3)25(34)16-23(30(32)37)31(24)39;1-2/h7-8,10-11,14-17,19-20,26,36,38H,5-6,9,12-13,18H2,1-4H3,(H,35,40);1-2H3.

What are the key properties of ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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?

ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 589.75 g/mol, XLogP of 7.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-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 143457667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).