(6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C37H50FN3O2 — CID 71066061

IUPAC(6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4cccc(F)c4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C37H50FN3O2/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(38)15-20)16-28-35(5)19-26-30(40-41-31(26)39)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28H,11-14,16-19H2,1-7H3,(H,42,43)(H3,39,40,41)/t22?,24?,25-,27?,28?,35?,36?,37?/m1/s1
InChIKeyAGPZQGPMXXFOBR-FXKVYGGKSA-N
MW587.82 g/mol
LogP8.41
Rot. Bonds2

About (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

(6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (PubChem CID 71066061) has the molecular formula C37H50FN3O2 and a molecular weight of 587.82 g/mol. Its IUPAC name is (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
PubChem CID71066061
Molecular FormulaC37H50FN3O2
Molecular Weight587.82 g/mol
Exact Mass587.39
IUPAC Name(6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4cccc(F)c4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C37H50FN3O2/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(38)15-20)16-28-35(5)19-26-30(40-41-31(26)39)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28H,11-14,16-19H2,1-7H3,(H,42,43)(H3,39,40,41)/t22?,24?,25-,27?,28?,35?,36?,37?/m1/s1
InChIKeyAGPZQGPMXXFOBR-FXKVYGGKSA-N
XLogP8.41
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.82
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The IUPAC name of (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71066061) is (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.
What is the SMILES notation for (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The canonical SMILES for (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CC1(C)CC2C3=C(c4cccc(F)c4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1.
What is the InChIKey of (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The InChIKey is AGPZQGPMXXFOBR-FXKVYGGKSA-N. The full InChI is InChI=1S/C37H50FN3O2/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(38)15-20)16-28-35(5)19-26-30(40-41-31(26)39)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28H,11-14,16-19H2,1-7H3,(H,42,43)(H3,39,40,41)/t22?,24?,25-,27?,28?,35?,36?,37?/m1/s1.
What are the key properties of (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
(6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid has a molecular weight of 587.82 g/mol, XLogP of 8.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is sourced from PubChem (CID 71066061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).