(1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one

C21H21N3O2 — CID 23249456

IUPAC(1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one
SMILESC[C@]12N[C@H](Cc3c1[nH]c1ccc(O)cc31)C(=O)N[C@H]2Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-21-18(9-12-5-3-2-4-6-12)23-20(26)17(24-21)11-15-14-10-13(25)7-8-16(14)22-19(15)21/h2-8,10,17-18,22,24-25H,9,11H2,1H3,(H,23,26)/t17-,18+,21-/m1/s1
InChIKeyLWZRAWBZTVTNMK-LVCYWYKZSA-N
MW347.42 g/mol
LogP2.34
Rot. Bonds2

About (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one

(1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one (PubChem CID 23249456) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one.

Molecular Properties

Compound Name(1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one
PubChem CID23249456
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one
SMILESC[C@]12N[C@H](Cc3c1[nH]c1ccc(O)cc31)C(=O)N[C@H]2Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-21-18(9-12-5-3-2-4-6-12)23-20(26)17(24-21)11-15-14-10-13(25)7-8-16(14)22-19(15)21/h2-8,10,17-18,22,24-25H,9,11H2,1H3,(H,23,26)/t17-,18+,21-/m1/s1
InChIKeyLWZRAWBZTVTNMK-LVCYWYKZSA-N
XLogP2.34
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one?
The IUPAC name of (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one (CID 23249456) is (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one.
What is the SMILES notation for (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one?
The canonical SMILES for (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one is C[C@]12N[C@H](Cc3c1[nH]c1ccc(O)cc31)C(=O)N[C@H]2Cc1ccccc1.
What is the InChIKey of (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one?
The InChIKey is LWZRAWBZTVTNMK-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21-18(9-12-5-3-2-4-6-12)23-20(26)17(24-21)11-15-14-10-13(25)7-8-16(14)22-19(15)21/h2-8,10,17-18,22,24-25H,9,11H2,1H3,(H,23,26)/t17-,18+,21-/m1/s1.
What are the key properties of (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one?
(1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one has a molecular weight of 347.42 g/mol, XLogP of 2.34, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,15S)-15-benzyl-7-hydroxy-1-methyl-3,14,16-triazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-13-one is sourced from PubChem (CID 23249456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).