N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide

C51H70FN3O8 — CID 4663966

About N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide

N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 4663966) has the molecular formula C51H70FN3O8 and a molecular weight of 872.13 g/mol. Its IUPAC name is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 4663966
• Molecular Formula: C51H70FN3O8
• Molecular Weight: 872.13 g/mol
• Exact Mass: 871.51
• IUPAC Name: N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C51H70FN3O8/c1-2-29-61-51-46(55(35-37-16-19-39(52)20-17-37)47(58)23-18-36-11-3-4-12-36)34-44(53-63-48-15-7-10-30-60-48)42-32-38(13-5-8-27-56)41(14-6-9-28-57)49(50(42)51)43-33-40(21-22-45(43)62-51)59-31-26-54-24-25-54/h2,16-17,19-22,32-33,36,38,41,46,48-50,56-57H,1,3-15,18,23-31,34-35H2
• InChIKey: CJXNOYVMSWJDOK-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.13
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide (CID 4663966) is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide is C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)CCC1CCCC1)C32.

What is the InChIKey of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is CJXNOYVMSWJDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70FN3O8/c1-2-29-61-51-46(55(35-37-16-19-39(52)20-17-37)47(58)23-18-36-11-3-4-12-36)34-44(53-63-48-15-7-10-30-60-48)42-32-38(13-5-8-27-56)41(14-6-9-28-57)49(50(42)51)43-33-40(21-22-45(43)62-51)59-31-26-54-24-25-54/h2,16-17,19-22,32-33,36,38,41,46,48-50,56-57H,1,3-15,18,23-31,34-35H2.

What are the key properties of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide?

N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 872.13 g/mol, XLogP of 8.68, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-cyclopentyl-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 4663966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).