(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C23H33ClN4O4 — CID 133066108

IUPAC(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESC[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2)CC(=O)N1
InChIInChI=1S/C23H33ClN4O4/c1-17-16-32-20-7-6-18(24)14-19(20)23(31)25-9-2-3-12-28(15-21(29)26-17)22(30)8-13-27-10-4-5-11-27/h6-7,14,17H,2-5,8-13,15-16H2,1H3,(H,25,31)(H,26,29)/t17-/m1/s1
InChIKeyARMJHRUSUCVPER-QGZVFWFLSA-N
MW464.99 g/mol
LogP2.06
Rot. Bonds3

About (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066108) has the molecular formula C23H33ClN4O4 and a molecular weight of 464.99 g/mol. Its IUPAC name is (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133066108
Molecular FormulaC23H33ClN4O4
Molecular Weight464.99 g/mol
Exact Mass464.22
IUPAC Name(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESC[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2)CC(=O)N1
InChIInChI=1S/C23H33ClN4O4/c1-17-16-32-20-7-6-18(24)14-19(20)23(31)25-9-2-3-12-28(15-21(29)26-17)22(30)8-13-27-10-4-5-11-27/h6-7,14,17H,2-5,8-13,15-16H2,1H3,(H,25,31)(H,26,29)/t17-/m1/s1
InChIKeyARMJHRUSUCVPER-QGZVFWFLSA-N
XLogP2.06
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066108) is (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2)CC(=O)N1.
What is the InChIKey of (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is ARMJHRUSUCVPER-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33ClN4O4/c1-17-16-32-20-7-6-18(24)14-19(20)23(31)25-9-2-3-12-28(15-21(29)26-17)22(30)8-13-27-10-4-5-11-27/h6-7,14,17H,2-5,8-13,15-16H2,1H3,(H,25,31)(H,26,29)/t17-/m1/s1.
What are the key properties of (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 464.99 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133066108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).