N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide

C54H60FN3O9 — CID 3411311

About N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide (PubChem CID 3411311) has the molecular formula C54H60FN3O9 and a molecular weight of 914.08 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
• PubChem CID: 3411311
• Molecular Formula: C54H60FN3O9
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.43
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
• SMILES: C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C54H60FN3O9/c1-5-26-65-54-49(58(52(61)37-19-16-35(31-56)17-20-37)32-36-18-22-47-48(27-36)64-34-63-47)30-45(57-67-53(2,3)4)42-28-38(12-8-10-24-59)41(14-9-11-25-60)50(51(42)54)43-29-40(21-23-46(43)66-54)62-33-39-13-6-7-15-44(39)55/h5-7,13,15-23,27-29,38,41,49-51,59-60H,1,8-12,14,24-26,30,32-34H2,2-4H3
• InChIKey: UPJODBSTVAFDII-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 152.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide (CID 3411311) is N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide is C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(Cc1ccc4c(c1)OCO4)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

The InChIKey is UPJODBSTVAFDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60FN3O9/c1-5-26-65-54-49(58(52(61)37-19-16-35(31-56)17-20-37)32-36-18-22-47-48(27-36)64-34-63-47)30-45(57-67-53(2,3)4)42-28-38(12-8-10-24-59)41(14-9-11-25-60)50(51(42)54)43-29-40(21-23-46(43)66-54)62-33-39-13-6-7-15-44(39)55/h5-7,13,15-23,27-29,38,41,49-51,59-60H,1,8-12,14,24-26,30,32-34H2,2-4H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide has a molecular weight of 914.08 g/mol, XLogP of 9.78, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-[4-[(2-fluorophenyl)methoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide is sourced from PubChem (CID 3411311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).