[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol

C37H52FN3O — CID 164614124

IUPAC[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H52FN3O/c1-23(2)26-14-17-37(22-42)19-18-35(6)27(31(26)37)12-13-30-34(5)20-28-32(33(3,4)29(34)15-16-36(30,35)7)41(40-39-28)21-24-8-10-25(38)11-9-24/h8-11,26-27,29-31,42H,1,12-22H2,2-7H3/t26-,27+,29-,30+,31+,34-,35+,36+,37+/m0/s1
InChIKeyBUFNTXCDXLYZPM-PIJVCFPOSA-N
MW573.84 g/mol
LogP8.13
Rot. Bonds4

About [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol

[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol (PubChem CID 164614124) has the molecular formula C37H52FN3O and a molecular weight of 573.84 g/mol. Its IUPAC name is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
PubChem CID164614124
Molecular FormulaC37H52FN3O
Molecular Weight573.84 g/mol
Exact Mass573.41
IUPAC Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H52FN3O/c1-23(2)26-14-17-37(22-42)19-18-35(6)27(31(26)37)12-13-30-34(5)20-28-32(33(3,4)29(34)15-16-36(30,35)7)41(40-39-28)21-24-8-10-25(38)11-9-24/h8-11,26-27,29-31,42H,1,12-22H2,2-7H3/t26-,27+,29-,30+,31+,34-,35+,36+,37+/m0/s1
InChIKeyBUFNTXCDXLYZPM-PIJVCFPOSA-N
XLogP8.13
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.84
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The IUPAC name of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol (CID 164614124) is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol.
What is the SMILES notation for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The canonical SMILES for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The InChIKey is BUFNTXCDXLYZPM-PIJVCFPOSA-N. The full InChI is InChI=1S/C37H52FN3O/c1-23(2)26-14-17-37(22-42)19-18-35(6)27(31(26)37)12-13-30-34(5)20-28-32(33(3,4)29(34)15-16-36(30,35)7)41(40-39-28)21-24-8-10-25(38)11-9-24/h8-11,26-27,29-31,42H,1,12-22H2,2-7H3/t26-,27+,29-,30+,31+,34-,35+,36+,37+/m0/s1.
What are the key properties of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol has a molecular weight of 573.84 g/mol, XLogP of 8.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[(4-fluorophenyl)methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol is sourced from PubChem (CID 164614124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).