(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

C37H49FN2O2 — CID 90681548

IUPAC(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H49FN2O2/c1-22-14-17-37(32(41)42)19-18-35(6)27(30(37)23(22)2)12-13-29-34(5)20-24-21-39-40(26-10-8-25(38)9-11-26)31(24)33(3,4)28(34)15-16-36(29,35)7/h8-12,21-23,28-30H,13-20H2,1-7H3,(H,41,42)/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyDQELCQVUTLKBMU-IDSDQTAJSA-N
MW572.81 g/mol
LogP8.77
Rot. Bonds2

About (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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 90681548) has the molecular formula C37H49FN2O2 and a molecular weight of 572.81 g/mol. Its IUPAC name is (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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 CID90681548
Molecular FormulaC37H49FN2O2
Molecular Weight572.81 g/mol
Exact Mass572.38
IUPAC Name(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H49FN2O2/c1-22-14-17-37(32(41)42)19-18-35(6)27(30(37)23(22)2)12-13-29-34(5)20-24-21-39-40(26-10-8-25(38)9-11-26)31(24)33(3,4)28(34)15-16-36(29,35)7/h8-12,21-23,28-30H,13-20H2,1-7H3,(H,41,42)/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyDQELCQVUTLKBMU-IDSDQTAJSA-N
XLogP8.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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 90681548) is (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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 C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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 DQELCQVUTLKBMU-IDSDQTAJSA-N. The full InChI is InChI=1S/C37H49FN2O2/c1-22-14-17-37(32(41)42)19-18-35(6)27(30(37)23(22)2)12-13-29-34(5)20-24-21-39-40(26-10-8-25(38)9-11-26)31(24)33(3,4)28(34)15-16-36(29,35)7/h8-12,21-23,28-30H,13-20H2,1-7H3,(H,41,42)/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1.
What are the key properties of (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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 572.81 g/mol, XLogP of 8.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-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 90681548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).