(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

C24H33N5O4 — CID 155994185

IUPAC(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C24H33N5O4/c1-27-12-8-4-2-3-5-9-13-32-21-14-28(23(30)16-29-18-25-17-26-29)15-22(21)33-20-11-7-6-10-19(20)24(27)31/h6-7,10-11,17-18,21-22H,2-5,8-9,12-16H2,1H3/t21-,22-/m1/s1
InChIKeyJWLCOVSLZKNAKQ-FGZHOGPDSA-N
MW455.56 g/mol
LogP2.38
Rot. Bonds2

About (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (PubChem CID 155994185) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
PubChem CID155994185
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C24H33N5O4/c1-27-12-8-4-2-3-5-9-13-32-21-14-28(23(30)16-29-18-25-17-26-29)15-22(21)33-20-11-7-6-10-19(20)24(27)31/h6-7,10-11,17-18,21-22H,2-5,8-9,12-16H2,1H3/t21-,22-/m1/s1
InChIKeyJWLCOVSLZKNAKQ-FGZHOGPDSA-N
XLogP2.38
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (CID 155994185) is (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is CN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The InChIKey is JWLCOVSLZKNAKQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-27-12-8-4-2-3-5-9-13-32-21-14-28(23(30)16-29-18-25-17-26-29)15-22(21)33-20-11-7-6-10-19(20)24(27)31/h6-7,10-11,17-18,21-22H,2-5,8-9,12-16H2,1H3/t21-,22-/m1/s1.
What are the key properties of (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one has a molecular weight of 455.56 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 155994185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).