(1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione

C26H25FN2O3 — CID 132517453

IUPAC(1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione
SMILESCN1C[C@H]2C(=O)[C@]3(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CCCN1[C@@]31C(=O)c3ccccc3[C@@]21O
InChIInChI=1S/C26H25FN2O3/c1-28-13-19-23(31)24(14-28)21(15-8-10-16(27)11-9-15)20-7-4-12-29(20)26(24)22(30)17-5-2-3-6-18(17)25(19,26)32/h2-3,5-6,8-11,19-21,32H,4,7,12-14H2,1H3/t19-,20-,21-,24-,25+,26-/m0/s1
InChIKeyRPOQECYGCLJQHZ-YRNRXMGWSA-N
MW432.50 g/mol
LogP2.34
Rot. Bonds1

About (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione

(1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione (PubChem CID 132517453) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione.

Molecular Properties

Compound Name(1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione
PubChem CID132517453
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name(1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione
SMILESCN1C[C@H]2C(=O)[C@]3(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CCCN1[C@@]31C(=O)c3ccccc3[C@@]21O
InChIInChI=1S/C26H25FN2O3/c1-28-13-19-23(31)24(14-28)21(15-8-10-16(27)11-9-15)20-7-4-12-29(20)26(24)22(30)17-5-2-3-6-18(17)25(19,26)32/h2-3,5-6,8-11,19-21,32H,4,7,12-14H2,1H3/t19-,20-,21-,24-,25+,26-/m0/s1
InChIKeyRPOQECYGCLJQHZ-YRNRXMGWSA-N
XLogP2.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione with MolForge

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Related Compounds

(1S,2R,3S,8S,16S,17R)-16-hydroxy-19-methyl-2-phenyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione
CID 132517450
CID 177450841
CID 177450841
(5R,6R,7S,8S)-6-(4-fluorophenyl)-7-(4-hydroxybenzoyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 171391942
CID 73346681
CID 73346681
CID 24822484
CID 24822484
(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one
CID 135012461
CID 101427809
CID 101427809
CID 11060611
CID 11060611
CID 25108226
CID 25108226
(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
CID 139177650
(4bR,5aS,9aR,10aS)-4b,10a-dihydroxy-5,10-dimethoxy-5a,6,7,8,9,9a-hexahydroindeno[1,2-b]quinoxalin-11-one
CID 7263915
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione?
The IUPAC name of (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione (CID 132517453) is (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione.
What is the SMILES notation for (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione?
The canonical SMILES for (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione is CN1C[C@H]2C(=O)[C@]3(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CCCN1[C@@]31C(=O)c3ccccc3[C@@]21O.
What is the InChIKey of (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione?
The InChIKey is RPOQECYGCLJQHZ-YRNRXMGWSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-28-13-19-23(31)24(14-28)21(15-8-10-16(27)11-9-15)20-7-4-12-29(20)26(24)22(30)17-5-2-3-6-18(17)25(19,26)32/h2-3,5-6,8-11,19-21,32H,4,7,12-14H2,1H3/t19-,20-,21-,24-,25+,26-/m0/s1.
What are the key properties of (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione?
(1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione has a molecular weight of 432.50 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,8S,16S,17R)-2-(4-fluorophenyl)-16-hydroxy-19-methyl-7,19-diazahexacyclo[15.3.1.01,8.03,7.08,16.010,15]henicosa-10,12,14-triene-9,21-dione is sourced from PubChem (CID 132517453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).