N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C50H63F2NO6 — CID 4243776

IUPACN-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(CC34CC5CC(CC(C5)C3)C4)CC3(O)CCC4C56C=CC7(C=C5C(=O)c5ccc(F)c(F)c5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C
InChIInChI=1S/C50H63F2NO6/c1-42(2)45(5)14-17-50(42,59-41(45)57)40(56)53(27-46-22-29-18-30(23-46)20-31(19-29)24-46)28-48(58)13-10-38-44(48,4)12-9-37-43(3)11-8-33(54)25-47(43)15-16-49(37,38)34(26-47)39(55)32-6-7-35(51)36(52)21-32/h6-7,15-16,21,26,29-31,33,37-38,54,58H,8-14,17-20,22-25,27-28H2,1-5H3
InChIKeySCSIWCIZBGBCQA-UHFFFAOYSA-N
MW812.05 g/mol
LogP8.91
Rot. Bonds7

About N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4243776) has the molecular formula C50H63F2NO6 and a molecular weight of 812.05 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4243776
Molecular FormulaC50H63F2NO6
Molecular Weight812.05 g/mol
Exact Mass811.46
IUPAC NameN-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(CC34CC5CC(CC(C5)C3)C4)CC3(O)CCC4C56C=CC7(C=C5C(=O)c5ccc(F)c(F)c5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C
InChIInChI=1S/C50H63F2NO6/c1-42(2)45(5)14-17-50(42,59-41(45)57)40(56)53(27-46-22-29-18-30(23-46)20-31(19-29)24-46)28-48(58)13-10-38-44(48,4)12-9-37-43(3)11-8-33(54)25-47(43)15-16-49(37,38)34(26-47)39(55)32-6-7-35(51)36(52)21-32/h6-7,15-16,21,26,29-31,33,37-38,54,58H,8-14,17-20,22-25,27-28H2,1-5H3
InChIKeySCSIWCIZBGBCQA-UHFFFAOYSA-N
XLogP8.91
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.05
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4243776) is N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N(CC34CC5CC(CC(C5)C3)C4)CC3(O)CCC4C56C=CC7(C=C5C(=O)c5ccc(F)c(F)c5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C.
What is the InChIKey of N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is SCSIWCIZBGBCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63F2NO6/c1-42(2)45(5)14-17-50(42,59-41(45)57)40(56)53(27-46-22-29-18-30(23-46)20-31(19-29)24-46)28-48(58)13-10-38-44(48,4)12-9-37-43(3)11-8-33(54)25-47(43)15-16-49(37,38)34(26-47)39(55)32-6-7-35(51)36(52)21-32/h6-7,15-16,21,26,29-31,33,37-38,54,58H,8-14,17-20,22-25,27-28H2,1-5H3.
What are the key properties of N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 812.05 g/mol, XLogP of 8.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4243776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).