(3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C22H21N3O5 — CID 177223415

IUPAC(3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@H](Oc1nn2c(c(O)c1=O)C(=O)N1CCOC[C@@H]1C2)c1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O5/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)30-21-20(27)19(26)18-22(28)24-8-9-29-12-17(24)11-25(18)23-21/h2-7,10,13,17,26H,8-9,11-12H2,1H3/t13-,17-/m0/s1
InChIKeyRSNRUPAULQXTNA-GUYCJALGSA-N
MW407.43 g/mol
LogP2.10
Rot. Bonds3

About (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 177223415) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID177223415
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@H](Oc1nn2c(c(O)c1=O)C(=O)N1CCOC[C@@H]1C2)c1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O5/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)30-21-20(27)19(26)18-22(28)24-8-9-29-12-17(24)11-25(18)23-21/h2-7,10,13,17,26H,8-9,11-12H2,1H3/t13-,17-/m0/s1
InChIKeyRSNRUPAULQXTNA-GUYCJALGSA-N
XLogP2.10
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 177223415) is (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@H](Oc1nn2c(c(O)c1=O)C(=O)N1CCOC[C@@H]1C2)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is RSNRUPAULQXTNA-GUYCJALGSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)30-21-20(27)19(26)18-22(28)24-8-9-29-12-17(24)11-25(18)23-21/h2-7,10,13,17,26H,8-9,11-12H2,1H3/t13-,17-/m0/s1.
What are the key properties of (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 407.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 177223415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).