[10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate

C46H60FN3O9 — CID 4670072

About [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate

[10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate (PubChem CID 4670072) has the molecular formula C46H60FN3O9 and a molecular weight of 818.00 g/mol. Its IUPAC name is [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate
• PubChem CID: 4670072
• Molecular Formula: C46H60FN3O9
• Molecular Weight: 818.00 g/mol
• Exact Mass: 817.43
• IUPAC Name: [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)C1CC1)C32
• InChI: InChI=1S/C46H60FN3O9/c1-3-24-56-46-40(50(44(53)31-16-17-31)29-30-14-18-33(47)19-15-30)28-38(49-59-41-13-7-10-25-55-41)36-26-32(11-5-8-22-51)35(12-6-9-23-52)42(43(36)46)37-27-34(20-21-39(37)58-46)57-45(54)48-4-2/h3,14-15,18-21,26-27,31-32,35,40-43,51-52H,1,4-13,16-17,22-25,28-29H2,2H3,(H,48,54)
• InChIKey: AUUNWKZTJNUYHE-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.00
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate?

The IUPAC name of [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate (CID 4670072) is [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate.

What is the SMILES notation for [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate?

The canonical SMILES for [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc(F)cc1)C(=O)C1CC1)C32.

What is the InChIKey of [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate?

The InChIKey is AUUNWKZTJNUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60FN3O9/c1-3-24-56-46-40(50(44(53)31-16-17-31)29-30-14-18-33(47)19-15-30)28-38(49-59-41-13-7-10-25-55-41)36-26-32(11-5-8-22-51)35(12-6-9-23-52)42(43(36)46)37-27-34(20-21-39(37)58-46)57-45(54)48-4-2/h3,14-15,18-21,26-27,31-32,35,40-43,51-52H,1,4-13,16-17,22-25,28-29H2,2H3,(H,48,54).

What are the key properties of [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate?

[10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate has a molecular weight of 818.00 g/mol, XLogP of 7.53, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[cyclopropanecarbonyl-[(4-fluorophenyl)methyl]amino]-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-4-yl] N-ethylcarbamate is sourced from PubChem (CID 4670072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).