(1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C19H23N3O4 — CID 53355699

IUPAC(1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@H]12
InChIInChI=1S/C19H23N3O4/c1-10(2)8-13-17(25)22-15(16(24)20-13)9-19(26)12-6-4-5-7-14(12)21(11(3)23)18(19)22/h4-7,10,13,15,18,26H,8-9H2,1-3H3,(H,20,24)/t13-,15+,18-,19+/m0/s1
InChIKeyIQSAULADRNRYOT-ARKSPBFVSA-N
MW357.41 g/mol
LogP0.71
Rot. Bonds2

About (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 53355699) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID53355699
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@H]12
InChIInChI=1S/C19H23N3O4/c1-10(2)8-13-17(25)22-15(16(24)20-13)9-19(26)12-6-4-5-7-14(12)21(11(3)23)18(19)22/h4-7,10,13,15,18,26H,8-9H2,1-3H3,(H,20,24)/t13-,15+,18-,19+/m0/s1
InChIKeyIQSAULADRNRYOT-ARKSPBFVSA-N
XLogP0.71
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 53355699) is (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@H]12.
What is the InChIKey of (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is IQSAULADRNRYOT-ARKSPBFVSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-10(2)8-13-17(25)22-15(16(24)20-13)9-19(26)12-6-4-5-7-14(12)21(11(3)23)18(19)22/h4-7,10,13,15,18,26H,8-9H2,1-3H3,(H,20,24)/t13-,15+,18-,19+/m0/s1.
What are the key properties of (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 357.41 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 53355699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).