(1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid

C37H50FN3O2 — CID 71078903

IUPAC(1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50FN3O2/c1-32(2)13-15-37(31(42)43)16-14-36(7)28(25(37)20-32)23(21-9-8-10-22(38)17-21)18-27-34(5)19-24-29(40-41-30(24)39)33(3,4)26(34)11-12-35(27,36)6/h8-10,17,25-27H,11-16,18-20H2,1-7H3,(H,42,43)(H3,39,40,41)/t25-,26-,27?,34-,35+,36+,37-/m0/s1
InChIKeyLBZHFQVQILEIHQ-SOSIZLONSA-N
MW587.82 g/mol
LogP8.56
Rot. Bonds2

About (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid

(1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid (PubChem CID 71078903) has the molecular formula C37H50FN3O2 and a molecular weight of 587.82 g/mol. Its IUPAC name is (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid
PubChem CID71078903
Molecular FormulaC37H50FN3O2
Molecular Weight587.82 g/mol
Exact Mass587.39
IUPAC Name(1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50FN3O2/c1-32(2)13-15-37(31(42)43)16-14-36(7)28(25(37)20-32)23(21-9-8-10-22(38)17-21)18-27-34(5)19-24-29(40-41-30(24)39)33(3,4)26(34)11-12-35(27,36)6/h8-10,17,25-27H,11-16,18-20H2,1-7H3,(H,42,43)(H3,39,40,41)/t25-,26-,27?,34-,35+,36+,37-/m0/s1
InChIKeyLBZHFQVQILEIHQ-SOSIZLONSA-N
XLogP8.56
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 ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid (CID 71078903) is (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid?
The InChIKey is LBZHFQVQILEIHQ-SOSIZLONSA-N. The full InChI is InChI=1S/C37H50FN3O2/c1-32(2)13-15-37(31(42)43)16-14-36(7)28(25(37)20-32)23(21-9-8-10-22(38)17-21)18-27-34(5)19-24-29(40-41-30(24)39)33(3,4)26(34)11-12-35(27,36)6/h8-10,17,25-27H,11-16,18-20H2,1-7H3,(H,42,43)(H3,39,40,41)/t25-,26-,27?,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid?
(1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid has a molecular weight of 587.82 g/mol, XLogP of 8.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,15R,23R)-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-5-carboxylic acid is sourced from PubChem (CID 71078903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).