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

C23H25Cl2N3O4 — CID 133069494

IUPAC(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-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)c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C23H25Cl2N3O4/c1-15-14-32-20-9-8-16(24)12-18(20)22(30)26-10-4-5-11-28(13-21(29)27-15)23(31)17-6-2-3-7-19(17)25/h2-3,6-9,12,15H,4-5,10-11,13-14H2,1H3,(H,26,30)(H,27,29)/t15-/m0/s1
InChIKeyDJNULHYQFRIVBG-HNNXBMFYSA-N
MW478.38 g/mol
LogP3.54
Rot. Bonds1

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

(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133069494) has the molecular formula C23H25Cl2N3O4 and a molecular weight of 478.38 g/mol. Its IUPAC name is (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133069494
Molecular FormulaC23H25Cl2N3O4
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Name(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-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)c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C23H25Cl2N3O4/c1-15-14-32-20-9-8-16(24)12-18(20)22(30)26-10-4-5-11-28(13-21(29)27-15)23(31)17-6-2-3-7-19(17)25/h2-3,6-9,12,15H,4-5,10-11,13-14H2,1H3,(H,26,30)(H,27,29)/t15-/m0/s1
InChIKeyDJNULHYQFRIVBG-HNNXBMFYSA-N
XLogP3.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S)-17-chloro-8-(2-methoxybenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069368
(4S)-17-chloro-4-methyl-8-(2-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133071935
(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
(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072234
(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069268
(4S)-17-chloro-8-(2-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066404
(4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064458
(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070333
(4R)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133068972
(4S)-17-chloro-8-(3-chlorobenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065969
(4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067426
(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067692

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133069494) is (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-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)c2ccccc2Cl)CC(=O)N1.
What is the InChIKey of (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is DJNULHYQFRIVBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4/c1-15-14-32-20-9-8-16(24)12-18(20)22(30)26-10-4-5-11-28(13-21(29)27-15)23(31)17-6-2-3-7-19(17)25/h2-3,6-9,12,15H,4-5,10-11,13-14H2,1H3,(H,26,30)(H,27,29)/t15-/m0/s1.
What are the key properties of (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 478.38 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).