(5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

C21H27N7O3 — CID 131918187

IUPAC(5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESO=C1CCCn2cc(nn2)CNC(=O)[C@H]2CNCCN2C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C21H27N7O3/c29-19-7-4-9-27-14-16(25-26-27)12-23-20(30)18-13-22-8-10-28(18)21(31)17(24-19)11-15-5-2-1-3-6-15/h1-3,5-6,14,17-18,22H,4,7-13H2,(H,23,30)(H,24,29)/t17-,18+/m0/s1
InChIKeyTZCXYQFVKQVQLY-ZWKOTPCHSA-N
MW425.49 g/mol
LogP-0.78
Rot. Bonds2

About (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

(5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131918187) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

Molecular Properties

Compound Name(5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
PubChem CID131918187
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name(5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESO=C1CCCn2cc(nn2)CNC(=O)[C@H]2CNCCN2C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C21H27N7O3/c29-19-7-4-9-27-14-16(25-26-27)12-23-20(30)18-13-22-8-10-28(18)21(31)17(24-19)11-15-5-2-1-3-6-15/h1-3,5-6,14,17-18,22H,4,7-13H2,(H,23,30)(H,24,29)/t17-,18+/m0/s1
InChIKeyTZCXYQFVKQVQLY-ZWKOTPCHSA-N
XLogP-0.78
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
The IUPAC name of (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131918187) is (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.
What is the SMILES notation for (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
The canonical SMILES for (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CNCCN2C(=O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
The InChIKey is TZCXYQFVKQVQLY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H27N7O3/c29-19-7-4-9-27-14-16(25-26-27)12-23-20(30)18-13-22-8-10-28(18)21(31)17(24-19)11-15-5-2-1-3-6-15/h1-3,5-6,14,17-18,22H,4,7-13H2,(H,23,30)(H,24,29)/t17-,18+/m0/s1.
What are the key properties of (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
(5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione has a molecular weight of 425.49 g/mol, XLogP of -0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is sourced from PubChem (CID 131918187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).