(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

C24H28ClN3O5 — CID 133069368

IUPAC(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
SMILESCOc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1
InChIInChI=1S/C24H28ClN3O5/c1-16-15-33-21-10-9-17(25)13-19(21)23(30)26-11-5-6-12-28(14-22(29)27-16)24(31)18-7-3-4-8-20(18)32-2/h3-4,7-10,13,16H,5-6,11-12,14-15H2,1-2H3,(H,26,30)(H,27,29)/t16-/m0/s1
InChIKeyZSCGMNLGOWTQBR-INIZCTEOSA-N
MW473.96 g/mol
LogP2.90
Rot. Bonds2

About (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

(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 (PubChem CID 133069368) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133069368
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name(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
SMILESCOc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1
InChIInChI=1S/C24H28ClN3O5/c1-16-15-33-21-10-9-17(25)13-19(21)23(30)26-11-5-6-12-28(14-22(29)27-16)24(31)18-7-3-4-8-20(18)32-2/h3-4,7-10,13,16H,5-6,11-12,14-15H2,1-2H3,(H,26,30)(H,27,29)/t16-/m0/s1
InChIKeyZSCGMNLGOWTQBR-INIZCTEOSA-N
XLogP2.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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-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-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-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066615
(4R)-17-chloro-8-(4-methoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072130
(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
(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
(4R)-17-chloro-8-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066030
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1.
What is the InChIKey of (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?
The InChIKey is ZSCGMNLGOWTQBR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-16-15-33-21-10-9-17(25)13-19(21)23(30)26-11-5-6-12-28(14-22(29)27-16)24(31)18-7-3-4-8-20(18)32-2/h3-4,7-10,13,16H,5-6,11-12,14-15H2,1-2H3,(H,26,30)(H,27,29)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.96 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133069368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).